Molecule SMILES: CC1=CN(CC1O)C=O
Rotational constants A, B, C (GHz): 2.98019, 1.13219, 0.89497
Dipole moment mu (Debye): 2.3654
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1300.771
Zero-point vibrational energy (Hartree): 0.147404
Internal energy at 0 K (Hartree): -439.12424
Internal energy at 298.15 K (Hartree): -439.115206
Enthalpy at 298.15 K (Hartree): -439.114261
Free energy at 298.15 K (Hartree): -439.158305
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1774.678283188
Atomization energy at 298.15 K (kcal/mol): -1785.0070813281
Atomization enthalpy at 298.15 K (kcal/mol): -1795.082365832
Atomization free energy at 298.15 K (kcal/mol): -1652.920829391