Molecule SMILES: COC1CCCCC1O
Rotational constants A, B, C (GHz): 2.55634, 1.25428, 0.99746
Dipole moment mu (Debye): 1.6554
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1304.8129
Zero-point vibrational energy (Hartree): 0.20639
Internal energy at 0 K (Hartree): -425.435261
Internal energy at 298.15 K (Hartree): -425.425682
Enthalpy at 298.15 K (Hartree): -425.424738
Free energy at 298.15 K (Hartree): -425.46949
Heat capacity at 298.15 K (cal/mol K): 36.324
Atomization energy at 0 K (kcal/mol): -2117.7656913931
Atomization energy at 298.15 K (kcal/mol): -2132.195888357
Atomization enthalpy at 298.15 K (kcal/mol): -2145.236780395
Atomization free energy at 298.15 K (kcal/mol): -1962.991851561