Molecule SMILES: CC1C(O)C(O)C1(C)O
Rotational constants A, B, C (GHz): 1.8295, 1.75859, 1.20954
Dipole moment mu (Debye): 1.3718
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1136.7573
Zero-point vibrational energy (Hartree): 0.179762
Internal energy at 0 K (Hartree): -461.352413
Internal energy at 298.15 K (Hartree): -461.3421
Enthalpy at 298.15 K (Hartree): -461.341156
Free energy at 298.15 K (Hartree): -461.386744
Heat capacity at 298.15 K (cal/mol K): 39.07
Atomization energy at 0 K (kcal/mol): -1929.4445929121
Atomization energy at 298.15 K (kcal/mol): -1941.636465273
Atomization enthalpy at 298.15 K (kcal/mol): -1953.491365301
Atomization free energy at 298.15 K (kcal/mol): -1787.8496970981