Molecule SMILES: CC1CCC(=O)C1O
Rotational constants A, B, C (GHz): 3.2896, 1.82827, 1.34429
Dipole moment mu (Debye): 1.8606
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 944.7617
Zero-point vibrational energy (Hartree): 0.153762
Internal energy at 0 K (Hartree): -384.97428
Internal energy at 298.15 K (Hartree): -384.966197
Enthalpy at 298.15 K (Hartree): -384.965253
Free energy at 298.15 K (Hartree): -385.006874
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1733.0292558401
Atomization energy at 298.15 K (kcal/mol): -1743.9548150391
Atomization enthalpy at 298.15 K (kcal/mol): -1754.031354561
Atomization free energy at 298.15 K (kcal/mol): -1613.098480742