Molecule SMILES: COC12CC1NC2C=O
Rotational constants A, B, C (GHz): 1.9318, 1.85706, 1.14314
Dipole moment mu (Debye): 1.8612
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1103.1816
Zero-point vibrational energy (Hartree): 0.14567
Internal energy at 0 K (Hartree): -439.023118
Internal energy at 298.15 K (Hartree): -439.014171
Enthalpy at 298.15 K (Hartree): -439.013227
Free energy at 298.15 K (Hartree): -439.057433
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1711.2233180901
Atomization energy at 298.15 K (kcal/mol): -1721.606709513
Atomization enthalpy at 298.15 K (kcal/mol): -1731.682621526
Atomization free energy at 298.15 K (kcal/mol): -1589.622741543