Molecule SMILES: CC1CCC1CCO
Rotational constants A, B, C (GHz): 3.97083, 1.04575, 0.90514
Dipole moment mu (Debye): 1.325
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1339.7824
Zero-point vibrational energy (Hartree): 0.199949
Internal energy at 0 K (Hartree): -350.193431
Internal energy at 298.15 K (Hartree): -350.184105
Enthalpy at 298.15 K (Hartree): -350.183161
Free energy at 298.15 K (Hartree): -350.227638
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -2006.539093634
Atomization energy at 298.15 K (kcal/mol): -2020.2394976311
Atomization enthalpy at 298.15 K (kcal/mol): -2032.688021173
Atomization free energy at 298.15 K (kcal/mol): -1861.1345906811