Molecule SMILES: CC1CC2CC(C)C=C12
Rotational constants A, B, C (GHz): 3.17392, 1.14878, 0.96307
Dipole moment mu (Debye): 0.3691
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1348.784
Zero-point vibrational energy (Hartree): 0.206481
Internal energy at 0 K (Hartree): -351.152482
Internal energy at 298.15 K (Hartree): -351.1436
Enthalpy at 298.15 K (Hartree): -351.142656
Free energy at 298.15 K (Hartree): -351.185752
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -2213.6710294081
Atomization energy at 298.15 K (kcal/mol): -2228.5398551631
Atomization enthalpy at 298.15 K (kcal/mol): -2241.580747201
Atomization free energy at 298.15 K (kcal/mol): -2058.807455789