Molecule SMILES: CC1CC(O)(CCO)C1
Rotational constants A, B, C (GHz): 2.43544, 0.9867, 0.82022
Dipole moment mu (Debye): 2.2498
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1508.8531
Zero-point vibrational energy (Hartree): 0.203719
Internal energy at 0 K (Hartree): -425.414383
Internal energy at 298.15 K (Hartree): -425.403907
Enthalpy at 298.15 K (Hartree): -425.402963
Free energy at 298.15 K (Hartree): -425.449915
Heat capacity at 298.15 K (cal/mol K): 39.239
Atomization energy at 0 K (kcal/mol): -2104.6645584911
Atomization energy at 298.15 K (kcal/mol): -2118.531879882
Atomization enthalpy at 298.15 K (kcal/mol): -2131.5727719201
Atomization free energy at 298.15 K (kcal/mol): -1950.708362886