Molecule SMILES: CC1CC(CCO)CO1
Rotational constants A, B, C (GHz): 4.85364, 0.68872, 0.63682
Dipole moment mu (Debye): 1.338
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1801.3718
Zero-point vibrational energy (Hartree): 0.205442
Internal energy at 0 K (Hartree): -425.434352
Internal energy at 298.15 K (Hartree): -425.424173
Enthalpy at 298.15 K (Hartree): -425.423229
Free energy at 298.15 K (Hartree): -425.470378
Heat capacity at 298.15 K (cal/mol K): 36.814
Atomization energy at 0 K (kcal/mol): -2117.1952857121
Atomization energy at 298.15 K (kcal/mol): -2131.2489772761
Atomization enthalpy at 298.15 K (kcal/mol): -2144.289869314
Atomization free energy at 298.15 K (kcal/mol): -1963.5490795531