Molecule SMILES: CC1C(O)C(O)C1O
Rotational constants A, B, C (GHz): 3.02577, 1.90142, 1.61139
Dipole moment mu (Debye): 1.1289
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 878.2557
Zero-point vibrational energy (Hartree): 0.153768
Internal energy at 0 K (Hartree): -422.062272
Internal energy at 298.15 K (Hartree): -422.054178
Enthalpy at 298.15 K (Hartree): -422.053234
Free energy at 298.15 K (Hartree): -422.094166
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1651.5691750051
Atomization energy at 298.15 K (kcal/mol): -1662.487204096
Atomization enthalpy at 298.15 K (kcal/mol): -1672.563743618
Atomization free energy at 298.15 K (kcal/mol): -1530.943119935