Molecule SMILES: OC1C2C1C1C2NC1=O
Rotational constants A, B, C (GHz): 3.25372, 1.35955, 1.20613
Dipole moment mu (Debye): 4.2412
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1038.2835
Zero-point vibrational energy (Hartree): 0.124773
Internal energy at 0 K (Hartree): -437.847827
Internal energy at 298.15 K (Hartree): -437.840481
Enthalpy at 298.15 K (Hartree): -437.839537
Free energy at 298.15 K (Hartree): -437.879498
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1601.5692578851
Atomization energy at 298.15 K (kcal/mol): -1611.1801857291
Atomization enthalpy at 298.15 K (kcal/mol): -1620.070105732
Atomization free energy at 298.15 K (kcal/mol): -1491.6805093141