Molecule SMILES: CC1(O)CC11C2CC1O2
Rotational constants A, B, C (GHz): 3.12929, 1.27915, 1.27516
Dipole moment mu (Debye): 2.5299
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1098.8791
Zero-point vibrational energy (Hartree): 0.157114
Internal energy at 0 K (Hartree): -422.927324
Internal energy at 298.15 K (Hartree): -422.918899
Enthalpy at 298.15 K (Hartree): -422.917955
Free energy at 298.15 K (Hartree): -422.959918
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1799.7158922881
Atomization energy at 298.15 K (kcal/mol): -1811.316023662
Atomization enthalpy at 298.15 K (kcal/mol): -1821.98493168
Atomization free energy at 298.15 K (kcal/mol): -1670.6579987851