Molecule SMILES: CC1CC(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.42767, 1.45313, 1.21451
Dipole moment mu (Debye): 1.3963
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1130.9181
Zero-point vibrational energy (Hartree): 0.183967
Internal energy at 0 K (Hartree): -461.378538
Internal energy at 298.15 K (Hartree): -461.369694
Enthalpy at 298.15 K (Hartree): -461.36875
Free energy at 298.15 K (Hartree): -461.411734
Heat capacity at 298.15 K (cal/mol K): 34.998
Atomization energy at 0 K (kcal/mol): -1945.8382655371
Atomization energy at 298.15 K (kcal/mol): -1958.951948619
Atomization enthalpy at 298.15 K (kcal/mol): -1970.806848647
Atomization free energy at 298.15 K (kcal/mol): -1803.5311470081