Molecule SMILES: OC12CC=CC1C2C=O
Rotational constants A, B, C (GHz): 2.33012, 1.49474, 1.18452
Dipole moment mu (Debye): 2.6119
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1085.9956
Zero-point vibrational energy (Hartree): 0.135189
Internal energy at 0 K (Hartree): -421.825229
Internal energy at 298.15 K (Hartree): -421.81717
Enthalpy at 298.15 K (Hartree): -421.816225
Free energy at 298.15 K (Hartree): -421.857774
Heat capacity at 298.15 K (cal/mol K): 30.974
Atomization energy at 0 K (kcal/mol): -1735.992980847
Atomization energy at 298.15 K (kcal/mol): -1746.0456750271
Atomization enthalpy at 298.15 K (kcal/mol): -1755.527963526
Atomization free energy at 298.15 K (kcal/mol): -1620.275301175