Molecule SMILES: CC1(CCC=O)CC1O
Rotational constants A, B, C (GHz): 4.3739, 0.67344, 0.64523
Dipole moment mu (Debye): 3.6151
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1746.9547
Zero-point vibrational energy (Hartree): 0.179179
Internal energy at 0 K (Hartree): -424.220598
Internal energy at 298.15 K (Hartree): -424.210162
Enthalpy at 298.15 K (Hartree): -424.209218
Free energy at 298.15 K (Hartree): -424.256848
Heat capacity at 298.15 K (cal/mol K): 37.478
Atomization energy at 0 K (kcal/mol): -1983.4053468401
Atomization energy at 298.15 K (kcal/mol): -1995.5206631031
Atomization enthalpy at 298.15 K (kcal/mol): -2007.3755631311
Atomization free energy at 298.15 K (kcal/mol): -1843.270664469