Molecule SMILES: CC1=C(C[NH3+])OC=C1[O-]
Rotational constants A, B, C (GHz): 2.57511, 0.88057, 0.66113
Dipole moment mu (Debye): 6.4586
Isotropic polarizability alpha (Bohr^3): 92.18
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): -0.1039
HOMO-LUMO gap (Hartree): 0.0772
Electronic spatial extent r2 (Bohr^2): 1674.1444
Zero-point vibrational energy (Hartree): 0.140854
Internal energy at 0 K (Hartree): -439.061058
Internal energy at 298.15 K (Hartree): -439.04905
Enthalpy at 298.15 K (Hartree): -439.048106
Free energy at 298.15 K (Hartree): -439.10279
Heat capacity at 298.15 K (cal/mol K): 38.886
Atomization energy at 0 K (kcal/mol): -1735.0310095501
Atomization energy at 298.15 K (kcal/mol): -1743.4935959241
Atomization enthalpy at 298.15 K (kcal/mol): -1753.569507937
Atomization free energy at 298.15 K (kcal/mol): -1618.084667256