Molecule SMILES: CC1CC(CCO)C1O
Rotational constants A, B, C (GHz): 2.59451, 0.88211, 0.82278
Dipole moment mu (Debye): 2.2845
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1546.013
Zero-point vibrational energy (Hartree): 0.2045
Internal energy at 0 K (Hartree): -425.409669
Internal energy at 298.15 K (Hartree): -425.399161
Enthalpy at 298.15 K (Hartree): -425.398216
Free energy at 298.15 K (Hartree): -425.445454
Heat capacity at 298.15 K (cal/mol K): 38.607
Atomization energy at 0 K (kcal/mol): -2101.7064810651
Atomization energy at 298.15 K (kcal/mol): -2115.5537221681
Atomization enthalpy at 298.15 K (kcal/mol): -2128.593986697
Atomization free energy at 298.15 K (kcal/mol): -1947.9090452371