Molecule SMILES: OC1CCC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.72141, 1.52297, 1.15858
Dipole moment mu (Debye): 3.4693
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1083.135
Zero-point vibrational energy (Hartree): 0.160784
Internal energy at 0 K (Hartree): -423.045879
Internal energy at 298.15 K (Hartree): -423.037917
Enthalpy at 298.15 K (Hartree): -423.036973
Free energy at 298.15 K (Hartree): -423.078316
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1874.1102217831
Atomization energy at 298.15 K (kcal/mol): -1886.000889824
Atomization enthalpy at 298.15 K (kcal/mol): -1896.669797842
Atomization free energy at 298.15 K (kcal/mol): -1744.953809367