Molecule SMILES: C1CC1C1CCC=CC1
Rotational constants A, B, C (GHz): 3.57574, 1.02973, 0.85783
Dipole moment mu (Debye): 0.2235
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1417.7903
Zero-point vibrational energy (Hartree): 0.207933
Internal energy at 0 K (Hartree): -351.164548
Internal energy at 298.15 K (Hartree): -351.155983
Enthalpy at 298.15 K (Hartree): -351.155039
Free energy at 298.15 K (Hartree): -351.197896
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -2221.2425530021
Atomization energy at 298.15 K (kcal/mol): -2236.3102991101
Atomization enthalpy at 298.15 K (kcal/mol): -2249.351191148
Atomization free energy at 298.15 K (kcal/mol): -2066.4279250851