Molecule SMILES: COC(N)=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.22372, 0.88134, 0.69852
Dipole moment mu (Debye): 6.451
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1526.4603
Zero-point vibrational energy (Hartree): 0.134767
Internal energy at 0 K (Hartree): -492.328498
Internal energy at 298.15 K (Hartree): -492.318739
Enthalpy at 298.15 K (Hartree): -492.317795
Free energy at 298.15 K (Hartree): -492.364283
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1617.5719924031
Atomization energy at 298.15 K (kcal/mol): -1626.556038756
Atomization enthalpy at 298.15 K (kcal/mol): -1636.038954764
Atomization free energy at 298.15 K (kcal/mol): -1503.015204381