Molecule SMILES: C1CC(C1)C1CCC=C1
Rotational constants A, B, C (GHz): 4.23776, 0.94977, 0.81491
Dipole moment mu (Debye): 0.1185
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1473.6073
Zero-point vibrational energy (Hartree): 0.208025
Internal energy at 0 K (Hartree): -351.160244
Internal energy at 298.15 K (Hartree): -351.151731
Enthalpy at 298.15 K (Hartree): -351.150787
Free energy at 298.15 K (Hartree): -351.193931
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -2218.541754266
Atomization energy at 298.15 K (kcal/mol): -2233.6421308421
Atomization enthalpy at 298.15 K (kcal/mol): -2246.68302288
Atomization free energy at 298.15 K (kcal/mol): -2063.9398519001