Molecule SMILES: OC12CC1(NC2)C=O
Rotational constants A, B, C (GHz): 3.15166, 1.99596, 1.54213
Dipole moment mu (Debye): 2.1469
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 840.1251
Zero-point vibrational energy (Hartree): 0.117721
Internal energy at 0 K (Hartree): -399.753392
Internal energy at 298.15 K (Hartree): -399.745829
Enthalpy at 298.15 K (Hartree): -399.744885
Free energy at 298.15 K (Hartree): -399.785127
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1446.1584964181
Atomization energy at 298.15 K (kcal/mol): -1454.7440745561
Atomization enthalpy at 298.15 K (kcal/mol): -1463.041626063
Atomization free energy at 298.15 K (kcal/mol): -1345.4370268281