Molecule SMILES: CC1=COC(C[NH3+])=C1[O-]
Rotational constants A, B, C (GHz): 2.40118, 1.06831, 0.74565
Dipole moment mu (Debye): 1.7933
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1523.1987
Zero-point vibrational energy (Hartree): 0.14366
Internal energy at 0 K (Hartree): -439.113581
Internal energy at 298.15 K (Hartree): -439.102627
Enthalpy at 298.15 K (Hartree): -439.101683
Free energy at 298.15 K (Hartree): -439.150316
Heat capacity at 298.15 K (cal/mol K): 37.701
Atomization energy at 0 K (kcal/mol): -1767.9896647571
Atomization energy at 298.15 K (kcal/mol): -1777.113645617
Atomization enthalpy at 298.15 K (kcal/mol): -1787.18955763
Atomization free energy at 298.15 K (kcal/mol): -1647.90765999