Molecule SMILES: CC1C2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.95318, 2.02167, 1.51327
Dipole moment mu (Debye): 2.3124
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 891.1229
Zero-point vibrational energy (Hartree): 0.152614
Internal energy at 0 K (Hartree): -384.891225
Internal energy at 298.15 K (Hartree): -384.88314
Enthalpy at 298.15 K (Hartree): -384.882195
Free energy at 298.15 K (Hartree): -384.922941
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1680.9114958451
Atomization energy at 298.15 K (kcal/mol): -1691.835800026
Atomization enthalpy at 298.15 K (kcal/mol): -1701.9117120391
Atomization free energy at 298.15 K (kcal/mol): -1560.429767845