Molecule SMILES: CC1(CC1)C2=CCCC2
Rotational constants A, B, C (GHz): 3.17787, 1.09766, 0.99113
Dipole moment mu (Debye): 0.2067
Isotropic polarizability alpha (Bohr^3): 92.1
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1344.8342
Zero-point vibrational energy (Hartree): 0.206613
Internal energy at 0 K (Hartree): -351.165996
Internal energy at 298.15 K (Hartree): -351.156896
Enthalpy at 298.15 K (Hartree): -351.155951
Free energy at 298.15 K (Hartree): -351.199989
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -2222.1511860341
Atomization energy at 298.15 K (kcal/mol): -2236.8832148271
Atomization enthalpy at 298.15 K (kcal/mol): -2249.923479356
Atomization free energy at 298.15 K (kcal/mol): -2067.7413014221