Molecule SMILES: C1CC2CCC3C1C3O2
Rotational constants A, B, C (GHz): 2.14053, 2.12943, 1.798
Dipole moment mu (Debye): 1.284
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 934.7816
Zero-point vibrational energy (Hartree): 0.187741
Internal energy at 0 K (Hartree): -387.097911
Internal energy at 298.15 K (Hartree): -387.091055
Enthalpy at 298.15 K (Hartree): -387.090111
Free energy at 298.15 K (Hartree): -387.12881
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -2043.0940029201
Atomization energy at 298.15 K (kcal/mol): -2057.4564289121
Atomization enthalpy at 298.15 K (kcal/mol): -2069.31132894
Atomization free energy at 298.15 K (kcal/mol): -1899.8575435621