Molecule SMILES: CC1C(O)C2(O)CC12O
Rotational constants A, B, C (GHz): 2.01085, 1.78062, 1.15296
Dipole moment mu (Debye): 1.0491
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1108.6718
Zero-point vibrational energy (Hartree): 0.15606
Internal energy at 0 K (Hartree): -460.120773
Internal energy at 298.15 K (Hartree): -460.110896
Enthalpy at 298.15 K (Hartree): -460.109951
Free energy at 298.15 K (Hartree): -460.154953
Heat capacity at 298.15 K (cal/mol K): 36.85
Atomization energy at 0 K (kcal/mol): -1784.4310280661
Atomization energy at 298.15 K (kcal/mol): -1795.1193888631
Atomization enthalpy at 298.15 K (kcal/mol): -1805.7876693721
Atomization free energy at 298.15 K (kcal/mol): -1656.1123401651