Molecule SMILES: C1CCCC(CCC1)O
Rotational constants A, B, C (GHz): 2.07527, 1.36783, 0.96169
Dipole moment mu (Debye): 1.4203
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1343.0283
Zero-point vibrational energy (Hartree): 0.231958
Internal energy at 0 K (Hartree): -389.503685
Internal energy at 298.15 K (Hartree): -389.494502
Enthalpy at 298.15 K (Hartree): -389.493558
Free energy at 298.15 K (Hartree): -389.536986
Heat capacity at 298.15 K (cal/mol K): 36.894
Atomization energy at 0 K (kcal/mol): -2297.0356000581
Atomization energy at 298.15 K (kcal/mol): -2313.492023583
Atomization enthalpy at 298.15 K (kcal/mol): -2327.718907631
Atomization free energy at 298.15 K (kcal/mol): -2128.564493774