Molecule SMILES: OC1CC2CC1C(=O)C2
Rotational constants A, B, C (GHz): 2.18005, 1.97438, 1.44369
Dipole moment mu (Debye): 4.2299
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 978.7695
Zero-point vibrational energy (Hartree): 0.161418
Internal energy at 0 K (Hartree): -423.063403
Internal energy at 298.15 K (Hartree): -423.055892
Enthalpy at 298.15 K (Hartree): -423.054948
Free energy at 298.15 K (Hartree): -423.095265
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1885.1066894991
Atomization energy at 298.15 K (kcal/mol): -1897.280364099
Atomization enthalpy at 298.15 K (kcal/mol): -1907.949272117
Atomization free energy at 298.15 K (kcal/mol): -1755.589459408