Molecule SMILES: CC1CCC1CCCO
Rotational constants A, B, C (GHz): 3.78615, 0.6428, 0.58547
Dipole moment mu (Debye): 1.3388
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1975.6972
Zero-point vibrational energy (Hartree): 0.228252
Internal energy at 0 K (Hartree): -389.481944
Internal energy at 298.15 K (Hartree): -389.471234
Enthalpy at 298.15 K (Hartree): -389.47029
Free energy at 298.15 K (Hartree): -389.518458
Heat capacity at 298.15 K (cal/mol K): 39.18
Atomization energy at 0 K (kcal/mol): -2283.3929268891
Atomization energy at 298.15 K (kcal/mol): -2298.8911441711
Atomization enthalpy at 298.15 K (kcal/mol): -2313.118028219
Atomization free energy at 298.15 K (kcal/mol): -2116.9380070221