Molecule SMILES: COC1CCC(=O)CC1
Rotational constants A, B, C (GHz): 3.84964, 0.95358, 0.81665
Dipole moment mu (Debye): 3.1416
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1428.405
Zero-point vibrational energy (Hartree): 0.182739
Internal energy at 0 K (Hartree): -424.25701
Internal energy at 298.15 K (Hartree): -424.247865
Enthalpy at 298.15 K (Hartree): -424.24692
Free energy at 298.15 K (Hartree): -424.291348
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -2006.2542045481
Atomization energy at 298.15 K (kcal/mol): -2019.17963493
Atomization enthalpy at 298.15 K (kcal/mol): -2031.033907449
Atomization free energy at 298.15 K (kcal/mol): -1864.9197249691