Molecule SMILES: COC1CCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.46048, 1.46131, 1.10779
Dipole moment mu (Debye): 3.8681
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1354
Electronic spatial extent r2 (Bohr^2): 1128.1034
Zero-point vibrational energy (Hartree): 0.134574
Internal energy at 0 K (Hartree): -458.984024
Internal energy at 298.15 K (Hartree): -458.975258
Enthalpy at 298.15 K (Hartree): -458.974314
Free energy at 298.15 K (Hartree): -459.017992
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1698.9624197391
Atomization energy at 298.15 K (kcal/mol): -1708.570837547
Atomization enthalpy at 298.15 K (kcal/mol): -1718.053753555
Atomization free energy at 298.15 K (kcal/mol): -1583.881661702