Molecule SMILES: CC1(O)CC2CC(C1)O2
Rotational constants A, B, C (GHz): 2.84021, 1.40387, 1.39489
Dipole moment mu (Debye): 2.6232
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1065.1891
Zero-point vibrational energy (Hartree): 0.183555
Internal energy at 0 K (Hartree): -424.219147
Internal energy at 298.15 K (Hartree): -424.211036
Enthalpy at 298.15 K (Hartree): -424.210092
Free energy at 298.15 K (Hartree): -424.251192
Heat capacity at 298.15 K (cal/mol K): 33.301
Atomization energy at 0 K (kcal/mol): -1982.4948312811
Atomization energy at 298.15 K (kcal/mol): -1996.0691059691
Atomization enthalpy at 298.15 K (kcal/mol): -2007.924005997
Atomization free energy at 298.15 K (kcal/mol): -1839.721473565