Molecule SMILES: CC1CCC1OC(C)=O
Rotational constants A, B, C (GHz): 3.16735, 1.03262, 0.85119
Dipole moment mu (Debye): 1.8868
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1423.6018
Zero-point vibrational energy (Hartree): 0.180715
Internal energy at 0 K (Hartree): -424.263277
Internal energy at 298.15 K (Hartree): -424.253269
Enthalpy at 298.15 K (Hartree): -424.252325
Free energy at 298.15 K (Hartree): -424.299726
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -2010.1868034511
Atomization energy at 298.15 K (kcal/mol): -2022.5706935661
Atomization enthalpy at 298.15 K (kcal/mol): -2034.425593594
Atomization free energy at 298.15 K (kcal/mol): -1870.1769953711