Molecule SMILES: CCCC1CC1
Rotational constants A, B, C (GHz): 10.46011, 1.59727, 1.52425
Dipole moment mu (Debye): 0.1174
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3661
Electronic spatial extent r2 (Bohr^2): 856.0996
Zero-point vibrational energy (Hartree): 0.166165
Internal energy at 0 K (Hartree): -235.693825
Internal energy at 298.15 K (Hartree): -235.686573
Enthalpy at 298.15 K (Hartree): -235.685628
Free energy at 298.15 K (Hartree): -235.724945
Heat capacity at 298.15 K (cal/mol K): 26.225
Atomization energy at 0 K (kcal/mol): -1637.746406753
Atomization energy at 298.15 K (kcal/mol): -1649.193425931
Atomization enthalpy at 298.15 K (kcal/mol): -1659.270592962
Atomization free energy at 298.15 K (kcal/mol): -1522.286005771