Molecule SMILES: CC1(C)CC2(O)CC2O1
Rotational constants A, B, C (GHz): 2.866, 1.35454, 1.21666
Dipole moment mu (Debye): 1.9306
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1140.3976
Zero-point vibrational energy (Hartree): 0.180678
Internal energy at 0 K (Hartree): -424.220808
Internal energy at 298.15 K (Hartree): -424.211722
Enthalpy at 298.15 K (Hartree): -424.210778
Free energy at 298.15 K (Hartree): -424.253918
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -1983.53712373
Atomization energy at 298.15 K (kcal/mol): -1996.4995771431
Atomization enthalpy at 298.15 K (kcal/mol): -2008.354477171
Atomization free energy at 298.15 K (kcal/mol): -1841.4320630991