Molecule SMILES: CC1C(O)C1C(O)CO
Rotational constants A, B, C (GHz): 2.01249, 1.39436, 0.98223
Dipole moment mu (Debye): 1.8021
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1275.7482
Zero-point vibrational energy (Hartree): 0.180849
Internal energy at 0 K (Hartree): -461.335327
Internal energy at 298.15 K (Hartree): -461.324979
Enthalpy at 298.15 K (Hartree): -461.324035
Free energy at 298.15 K (Hartree): -461.370472
Heat capacity at 298.15 K (cal/mol K): 38.149
Atomization energy at 0 K (kcal/mol): -1918.7229741381
Atomization energy at 298.15 K (kcal/mol): -1930.8928836841
Atomization enthalpy at 298.15 K (kcal/mol): -1942.747783712
Atomization free energy at 298.15 K (kcal/mol): -1777.63887065