Molecule SMILES: CCC1CC1C1CC1C
Rotational constants A, B, C (GHz): 3.75026, 0.7833, 0.70166
Dipole moment mu (Debye): 0.0555
Isotropic polarizability alpha (Bohr^3): 94.76
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1749.9871
Zero-point vibrational energy (Hartree): 0.228199
Internal energy at 0 K (Hartree): -352.337508
Internal energy at 298.15 K (Hartree): -352.327093
Enthalpy at 298.15 K (Hartree): -352.326148
Free energy at 298.15 K (Hartree): -352.373729
Heat capacity at 298.15 K (cal/mol K): 38.98
Atomization energy at 0 K (kcal/mol): -2329.4338897281
Atomization energy at 298.15 K (kcal/mol): -2345.1178496741
Atomization enthalpy at 298.15 K (kcal/mol): -2359.344106213
Atomization free energy at 298.15 K (kcal/mol): -2163.0511333961