Molecule SMILES: OC1CC11CC(O)CO1
Rotational constants A, B, C (GHz): 2.96145, 1.18281, 1.00608
Dipole moment mu (Debye): 0.9135
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1225.6143
Zero-point vibrational energy (Hartree): 0.158408
Internal energy at 0 K (Hartree): -460.137364
Internal energy at 298.15 K (Hartree): -460.128521
Enthalpy at 298.15 K (Hartree): -460.127577
Free energy at 298.15 K (Hartree): -460.171344
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1794.8420298851
Atomization energy at 298.15 K (kcal/mol): -1806.179234988
Atomization enthalpy at 298.15 K (kcal/mol): -1816.848143006
Atomization free energy at 298.15 K (kcal/mol): -1666.3978401841