Molecule SMILES: CCCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.79367, 1.01273, 0.9947
Dipole moment mu (Debye): 2.0418
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1264.6652
Zero-point vibrational energy (Hartree): 0.176905
Internal energy at 0 K (Hartree): -348.935935
Internal energy at 298.15 K (Hartree): -348.927923
Enthalpy at 298.15 K (Hartree): -348.926979
Free energy at 298.15 K (Hartree): -348.968933
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1845.300656084
Atomization energy at 298.15 K (kcal/mol): -1858.0485014191
Atomization enthalpy at 298.15 K (kcal/mol): -1869.311032951
Atomization free energy at 298.15 K (kcal/mol): -1712.5084565221