Molecule SMILES: CC1CC(O)C1(O)CO
Rotational constants A, B, C (GHz): 2.05493, 1.47897, 1.10488
Dipole moment mu (Debye): 0.9724
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1202.7811
Zero-point vibrational energy (Hartree): 0.181313
Internal energy at 0 K (Hartree): -461.352713
Internal energy at 298.15 K (Hartree): -461.342971
Enthalpy at 298.15 K (Hartree): -461.342026
Free energy at 298.15 K (Hartree): -461.387004
Heat capacity at 298.15 K (cal/mol K): 37.205
Atomization energy at 0 K (kcal/mol): -1929.6328456121
Atomization energy at 298.15 K (kcal/mol): -1942.183025612
Atomization enthalpy at 298.15 K (kcal/mol): -1954.037298131
Atomization free energy at 298.15 K (kcal/mol): -1788.012849438