Molecule SMILES: OC12CN3CC1C23C=O
Rotational constants A, B, C (GHz): 2.8125, 1.7262, 1.41678
Dipole moment mu (Debye): 1.9995
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 939.1224
Zero-point vibrational energy (Hartree): 0.12392
Internal energy at 0 K (Hartree): -437.810858
Internal energy at 298.15 K (Hartree): -437.803427
Enthalpy at 298.15 K (Hartree): -437.802482
Free energy at 298.15 K (Hartree): -437.842649
Heat capacity at 298.15 K (cal/mol K): 28.802
Atomization energy at 0 K (kcal/mol): -1578.370877664
Atomization energy at 298.15 K (kcal/mol): -1587.9284672431
Atomization enthalpy at 298.15 K (kcal/mol): -1596.817759737
Atomization free energy at 298.15 K (kcal/mol): -1468.557430173