Molecule SMILES: C1CN(C(=C1)CO)C=O
Rotational constants A, B, C (GHz): 1.90726, 1.72503, 0.92377
Dipole moment mu (Debye): 2.2101
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1230.6376
Zero-point vibrational energy (Hartree): 0.147836
Internal energy at 0 K (Hartree): -439.114848
Internal energy at 298.15 K (Hartree): -439.1058
Enthalpy at 298.15 K (Hartree): -439.104856
Free energy at 298.15 K (Hartree): -439.149272
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1768.7847186601
Atomization energy at 298.15 K (kcal/mol): -1779.1047316741
Atomization enthalpy at 298.15 K (kcal/mol): -1789.180643687
Atomization free energy at 298.15 K (kcal/mol): -1647.2525405941