Molecule SMILES: COC1CC1CCCO
Rotational constants A, B, C (GHz): 4.15316, 0.57818, 0.54657
Dipole moment mu (Debye): 1.0214
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 2083.6461
Zero-point vibrational energy (Hartree): 0.203547
Internal energy at 0 K (Hartree): -425.394352
Internal energy at 298.15 K (Hartree): -425.383433
Enthalpy at 298.15 K (Hartree): -425.382489
Free energy at 298.15 K (Hartree): -425.431546
Heat capacity at 298.15 K (cal/mol K): 38.534
Atomization energy at 0 K (kcal/mol): -2092.0949257121
Atomization energy at 298.15 K (kcal/mol): -2105.6842606161
Atomization enthalpy at 298.15 K (kcal/mol): -2118.725152654
Atomization free energy at 298.15 K (kcal/mol): -1939.1816500651