Molecule SMILES: OCC1(CC2CN12)C=O
Rotational constants A, B, C (GHz): 2.83569, 1.3925, 1.16958
Dipole moment mu (Debye): 2.8507
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1091.9925
Zero-point vibrational energy (Hartree): 0.146915
Internal energy at 0 K (Hartree): -439.036315
Internal energy at 298.15 K (Hartree): -439.027905
Enthalpy at 298.15 K (Hartree): -439.026961
Free energy at 298.15 K (Hartree): -439.069361
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1719.5045543631
Atomization energy at 298.15 K (kcal/mol): -1730.2249181191
Atomization enthalpy at 298.15 K (kcal/mol): -1740.300830132
Atomization free energy at 298.15 K (kcal/mol): -1597.1076688951