Molecule SMILES: CC1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.74727, 1.79682, 1.41582
Dipole moment mu (Debye): 1.2328
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 949.03
Zero-point vibrational energy (Hartree): 0.179063
Internal energy at 0 K (Hartree): -349.005457
Internal energy at 298.15 K (Hartree): -348.998033
Enthalpy at 298.15 K (Hartree): -348.997089
Free energy at 298.15 K (Hartree): -349.03685
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1888.926336782
Atomization energy at 298.15 K (kcal/mol): -1902.0431574091
Atomization enthalpy at 298.15 K (kcal/mol): -1913.305688941
Atomization free energy at 298.15 K (kcal/mol): -1755.1269852751