Molecule SMILES: CC1C2CCC2(O)C1=O
Rotational constants A, B, C (GHz): 2.26988, 1.70126, 1.16968
Dipole moment mu (Debye): 2.3376
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1104.9565
Zero-point vibrational energy (Hartree): 0.158089
Internal energy at 0 K (Hartree): -423.022951
Internal energy at 298.15 K (Hartree): -423.014119
Enthalpy at 298.15 K (Hartree): -423.013175
Free energy at 298.15 K (Hartree): -423.056419
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1859.722695431
Atomization energy at 298.15 K (kcal/mol): -1871.0674306421
Atomization enthalpy at 298.15 K (kcal/mol): -1881.73633866
Atomization free energy at 298.15 K (kcal/mol): -1731.2132447941