Molecule SMILES: OC1C2CC1CC(=O)C2
Rotational constants A, B, C (GHz): 3.34277, 1.25734, 1.16863
Dipole moment mu (Debye): 2.7254
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1108.1416
Zero-point vibrational energy (Hartree): 0.160114
Internal energy at 0 K (Hartree): -423.040888
Internal energy at 298.15 K (Hartree): -423.032979
Enthalpy at 298.15 K (Hartree): -423.032035
Free energy at 298.15 K (Hartree): -423.073446
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1870.9783243641
Atomization energy at 298.15 K (kcal/mol): -1882.9022503821
Atomization enthalpy at 298.15 K (kcal/mol): -1893.5711584
Atomization free energy at 298.15 K (kcal/mol): -1741.8978405371