Molecule SMILES: CC1CC2(C)CCC=C12
Rotational constants A, B, C (GHz): 2.45169, 1.52042, 1.14944
Dipole moment mu (Debye): 0.3917
Isotropic polarizability alpha (Bohr^3): 92.2
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1199.5557
Zero-point vibrational energy (Hartree): 0.206267
Internal energy at 0 K (Hartree): -351.153
Internal energy at 298.15 K (Hartree): -351.144104
Enthalpy at 298.15 K (Hartree): -351.14316
Free energy at 298.15 K (Hartree): -351.185931
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -2213.9960790701
Atomization energy at 298.15 K (kcal/mol): -2228.8561196991
Atomization enthalpy at 298.15 K (kcal/mol): -2241.897011737
Atomization free energy at 298.15 K (kcal/mol): -2058.9197799