Molecule SMILES: OC1C2CC1(O)C(O)C2
Rotational constants A, B, C (GHz): 2.29127, 1.73471, 1.39416
Dipole moment mu (Debye): 2.945
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1006.3852
Zero-point vibrational energy (Hartree): 0.159836
Internal energy at 0 K (Hartree): -460.144983
Internal energy at 298.15 K (Hartree): -460.136753
Enthalpy at 298.15 K (Hartree): -460.135809
Free energy at 298.15 K (Hartree): -460.177046
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1799.6230209561
Atomization energy at 298.15 K (kcal/mol): -1811.344889076
Atomization enthalpy at 298.15 K (kcal/mol): -1822.013797094
Atomization free energy at 298.15 K (kcal/mol): -1669.9758965021