Molecule SMILES: C1CC2(CCC=C1)CC2
Rotational constants A, B, C (GHz): 2.73779, 1.40068, 1.08048
Dipole moment mu (Debye): 0.1303
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1212.4561
Zero-point vibrational energy (Hartree): 0.208426
Internal energy at 0 K (Hartree): -351.159668
Internal energy at 298.15 K (Hartree): -351.151324
Enthalpy at 298.15 K (Hartree): -351.15038
Free energy at 298.15 K (Hartree): -351.192284
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -2218.1803090821
Atomization energy at 298.15 K (kcal/mol): -2233.3867346791
Atomization enthalpy at 298.15 K (kcal/mol): -2246.427626717
Atomization free energy at 298.15 K (kcal/mol): -2062.906344577