Molecule SMILES: ON=C1C2CC1(N2)C=O
Rotational constants A, B, C (GHz): 2.8309, 1.24427, 1.0209
Dipole moment mu (Debye): 2.3631
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1155.4887
Zero-point vibrational energy (Hartree): 0.111226
Internal energy at 0 K (Hartree): -453.81701
Internal energy at 298.15 K (Hartree): -453.80878
Enthalpy at 298.15 K (Hartree): -453.807836
Free energy at 298.15 K (Hartree): -453.850568
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1433.627141688
Atomization energy at 298.15 K (kcal/mol): -1441.7941713231
Atomization enthalpy at 298.15 K (kcal/mol): -1450.091095321
Atomization free energy at 298.15 K (kcal/mol): -1331.299876567