Molecule SMILES: CC1CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.9946, 1.94898, 1.33751
Dipole moment mu (Debye): 2.7125
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 946.1105
Zero-point vibrational energy (Hartree): 0.153838
Internal energy at 0 K (Hartree): -384.977338
Internal energy at 298.15 K (Hartree): -384.969313
Enthalpy at 298.15 K (Hartree): -384.968368
Free energy at 298.15 K (Hartree): -385.009786
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1734.948178362
Atomization energy at 298.15 K (kcal/mol): -1745.9101330831
Atomization enthalpy at 298.15 K (kcal/mol): -1755.986045096
Atomization free energy at 298.15 K (kcal/mol): -1614.9257869501