Molecule SMILES: CCCC1CCC=CC1
Rotational constants A, B, C (GHz): 3.93143, 0.79047, 0.69087
Dipole moment mu (Debye): 0.2123
Isotropic polarizability alpha (Bohr^3): 94.9
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1737.1223
Zero-point vibrational energy (Hartree): 0.230479
Internal energy at 0 K (Hartree): -352.386999
Internal energy at 298.15 K (Hartree): -352.377345
Enthalpy at 298.15 K (Hartree): -352.3764
Free energy at 298.15 K (Hartree): -352.421733
Heat capacity at 298.15 K (cal/mol K): 36.949
Atomization energy at 0 K (kcal/mol): -2360.489937647
Atomization energy at 298.15 K (kcal/mol): -2376.6514319421
Atomization enthalpy at 298.15 K (kcal/mol): -2390.877688481
Atomization free energy at 298.15 K (kcal/mol): -2193.1740754321