Molecule SMILES: CC1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.16269, 2.16869, 1.80018
Dipole moment mu (Debye): 1.6605
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 847.7946
Zero-point vibrational energy (Hartree): 0.179846
Internal energy at 0 K (Hartree): -349.004428
Internal energy at 298.15 K (Hartree): -348.997428
Enthalpy at 298.15 K (Hartree): -348.996484
Free energy at 298.15 K (Hartree): -349.035177
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1888.2806300211
Atomization energy at 298.15 K (kcal/mol): -1901.6635144641
Atomization enthalpy at 298.15 K (kcal/mol): -1912.926045996
Atomization free energy at 298.15 K (kcal/mol): -1754.077162718