Molecule SMILES: CC1OCC1CC=O
Rotational constants A, B, C (GHz): 4.13829, 1.15798, 0.97513
Dipole moment mu (Debye): 1.3329
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1184.5241
Zero-point vibrational energy (Hartree): 0.151955
Internal energy at 0 K (Hartree): -384.930401
Internal energy at 298.15 K (Hartree): -384.921733
Enthalpy at 298.15 K (Hartree): -384.920789
Free energy at 298.15 K (Hartree): -384.964783
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1705.4947884291
Atomization energy at 298.15 K (kcal/mol): -1716.053254863
Atomization enthalpy at 298.15 K (kcal/mol): -1726.129794385
Atomization free energy at 298.15 K (kcal/mol): -1586.685999423