Molecule SMILES: CC1C(O)C(O)C1CO
Rotational constants A, B, C (GHz): 2.07821, 1.49721, 1.10859
Dipole moment mu (Debye): 4.2074
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1186.7628
Zero-point vibrational energy (Hartree): 0.181892
Internal energy at 0 K (Hartree): -461.344295
Internal energy at 298.15 K (Hartree): -461.334529
Enthalpy at 298.15 K (Hartree): -461.333585
Free energy at 298.15 K (Hartree): -461.378422
Heat capacity at 298.15 K (cal/mol K): 36.979
Atomization energy at 0 K (kcal/mol): -1924.3504748501
Atomization energy at 298.15 K (kcal/mol): -1936.885594634
Atomization enthalpy at 298.15 K (kcal/mol): -1948.740494662
Atomization free energy at 298.15 K (kcal/mol): -1782.6275672001