Molecule SMILES: CC1(CC1O)C(O)CO
Rotational constants A, B, C (GHz): 3.16042, 0.91347, 0.88657
Dipole moment mu (Debye): 2.4754
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1412.6104
Zero-point vibrational energy (Hartree): 0.179925
Internal energy at 0 K (Hartree): -461.335265
Internal energy at 298.15 K (Hartree): -461.324786
Enthalpy at 298.15 K (Hartree): -461.323842
Free energy at 298.15 K (Hartree): -461.370629
Heat capacity at 298.15 K (cal/mol K): 38.918
Atomization energy at 0 K (kcal/mol): -1918.6840685801
Atomization energy at 298.15 K (kcal/mol): -1930.771774447
Atomization enthalpy at 298.15 K (kcal/mol): -1942.6266744751
Atomization free energy at 298.15 K (kcal/mol): -1777.737389563