Molecule SMILES: OC1CC2(CCC2)C1=O
Rotational constants A, B, C (GHz): 3.32673, 1.19838, 1.05024
Dipole moment mu (Debye): 2.3996
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1195.3821
Zero-point vibrational energy (Hartree): 0.158288
Internal energy at 0 K (Hartree): -423.017934
Internal energy at 298.15 K (Hartree): -423.009034
Enthalpy at 298.15 K (Hartree): -423.00809
Free energy at 298.15 K (Hartree): -423.051863
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1856.5744827781
Atomization energy at 298.15 K (kcal/mol): -1867.8765473771
Atomization enthalpy at 298.15 K (kcal/mol): -1878.545455395
Atomization free energy at 298.15 K (kcal/mol): -1728.3543137901