Molecule SMILES: CC12C3CC(OC13)C2O
Rotational constants A, B, C (GHz): 2.37002, 2.04671, 1.5311
Dipole moment mu (Debye): 1.7009
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 944.7694
Zero-point vibrational energy (Hartree): 0.161246
Internal energy at 0 K (Hartree): -423.028598
Internal energy at 298.15 K (Hartree): -423.021234
Enthalpy at 298.15 K (Hartree): -423.02029
Free energy at 298.15 K (Hartree): -423.059884
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1863.2662387541
Atomization energy at 298.15 K (kcal/mol): -1875.5321571771
Atomization enthalpy at 298.15 K (kcal/mol): -1886.201065195
Atomization free energy at 298.15 K (kcal/mol): -1733.3875634791