Molecule SMILES: C1C(=C(CO1)N)C=O
Rotational constants A, B, C (GHz): 3.15686, 1.81908, 1.17221
Dipole moment mu (Debye): 5.4604
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 963.7402
Zero-point vibrational energy (Hartree): 0.118814
Internal energy at 0 K (Hartree): -399.817095
Internal energy at 298.15 K (Hartree): -399.809212
Enthalpy at 298.15 K (Hartree): -399.808268
Free energy at 298.15 K (Hartree): -399.849663
Heat capacity at 298.15 K (cal/mol K): 27.984
Atomization energy at 0 K (kcal/mol): -1486.132702245
Atomization energy at 298.15 K (kcal/mol): -1494.517477503
Atomization enthalpy at 298.15 K (kcal/mol): -1502.81502901
Atomization free energy at 298.15 K (kcal/mol): -1385.933947652