Molecule SMILES: CC1CCC(O)CCO1
Rotational constants A, B, C (GHz): 2.84153, 1.14256, 0.88123
Dipole moment mu (Debye): 1.2413
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1376.8841
Zero-point vibrational energy (Hartree): 0.206419
Internal energy at 0 K (Hartree): -425.433826
Internal energy at 298.15 K (Hartree): -425.424384
Enthalpy at 298.15 K (Hartree): -425.42344
Free energy at 298.15 K (Hartree): -425.467843
Heat capacity at 298.15 K (cal/mol K): 36.461
Atomization energy at 0 K (kcal/mol): -2116.8652159781
Atomization energy at 298.15 K (kcal/mol): -2131.381381675
Atomization enthalpy at 298.15 K (kcal/mol): -2144.4222737131
Atomization free energy at 298.15 K (kcal/mol): -1961.9583442381