Molecule SMILES: CC1COCC(O)C1O
Rotational constants A, B, C (GHz): 2.28958, 1.53689, 1.07838
Dipole moment mu (Debye): 1.4835
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1175.9963
Zero-point vibrational energy (Hartree): 0.183085
Internal energy at 0 K (Hartree): -461.368925
Internal energy at 298.15 K (Hartree): -461.35982
Enthalpy at 298.15 K (Hartree): -461.358875
Free energy at 298.15 K (Hartree): -461.402054
Heat capacity at 298.15 K (cal/mol K): 35.421
Atomization energy at 0 K (kcal/mol): -1939.8060215201
Atomization energy at 298.15 K (kcal/mol): -1952.7559247531
Atomization enthalpy at 298.15 K (kcal/mol): -1964.6101972721
Atomization free energy at 298.15 K (kcal/mol): -1797.4568598881