Molecule SMILES: C1CC1C1C2CCC1O2
Rotational constants A, B, C (GHz): 3.47157, 1.13854, 1.13156
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1207.6302
Zero-point vibrational energy (Hartree): 0.184979
Internal energy at 0 K (Hartree): -387.055637
Internal energy at 298.15 K (Hartree): -387.048028
Enthalpy at 298.15 K (Hartree): -387.047084
Free energy at 298.15 K (Hartree): -387.08806
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -2016.5666874541
Atomization energy at 298.15 K (kcal/mol): -2030.4565991691
Atomization enthalpy at 298.15 K (kcal/mol): -2042.311499197
Atomization free energy at 298.15 K (kcal/mol): -1874.2865518121