Molecule SMILES: CC1=C(C[NH3+])OC([O-])=C1
Rotational constants A, B, C (GHz): 1.91467, 1.19949, 0.74375
Dipole moment mu (Debye): 3.2915
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1521.7564
Zero-point vibrational energy (Hartree): 0.143381
Internal energy at 0 K (Hartree): -439.135942
Internal energy at 298.15 K (Hartree): -439.124796
Enthalpy at 298.15 K (Hartree): -439.123852
Free energy at 298.15 K (Hartree): -439.173375
Heat capacity at 298.15 K (cal/mol K): 37.938
Atomization energy at 0 K (kcal/mol): -1782.0213935061
Atomization energy at 298.15 K (kcal/mol): -1791.0248926381
Atomization enthalpy at 298.15 K (kcal/mol): -1801.100804651
Atomization free energy at 298.15 K (kcal/mol): -1662.377390021