Molecule SMILES: OC1CC2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.19961, 1.98725, 1.44365
Dipole moment mu (Debye): 3.2622
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 968.5566
Zero-point vibrational energy (Hartree): 0.161997
Internal energy at 0 K (Hartree): -460.167296
Internal energy at 298.15 K (Hartree): -460.159795
Enthalpy at 298.15 K (Hartree): -460.158851
Free energy at 298.15 K (Hartree): -460.199115
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1813.6246292731
Atomization energy at 298.15 K (kcal/mol): -1825.8039514541
Atomization enthalpy at 298.15 K (kcal/mol): -1836.472859472
Atomization free energy at 298.15 K (kcal/mol): -1683.8243926231