Molecule SMILES: CC1CC(=O)CCC1O
Rotational constants A, B, C (GHz): 2.36988, 1.42109, 1.04423
Dipole moment mu (Debye): 3.5773
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1209.6978
Zero-point vibrational energy (Hartree): 0.182861
Internal energy at 0 K (Hartree): -424.269884
Internal energy at 298.15 K (Hartree): -424.260819
Enthalpy at 298.15 K (Hartree): -424.259875
Free energy at 298.15 K (Hartree): -424.303367
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -2014.3327554141
Atomization energy at 298.15 K (kcal/mol): -2027.3083865161
Atomization enthalpy at 298.15 K (kcal/mol): -2039.1632865441
Atomization free energy at 298.15 K (kcal/mol): -1872.46175564