Molecule SMILES: CC1C2CC=C(C)C12C
Rotational constants A, B, C (GHz): 1.93263, 1.64252, 1.40274
Dipole moment mu (Debye): 0.2597
Isotropic polarizability alpha (Bohr^3): 91.31
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1149.9337
Zero-point vibrational energy (Hartree): 0.205291
Internal energy at 0 K (Hartree): -351.172286
Internal energy at 298.15 K (Hartree): -351.162818
Enthalpy at 298.15 K (Hartree): -351.161874
Free energy at 298.15 K (Hartree): -351.205624
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -2226.098217644
Atomization energy at 298.15 K (kcal/mol): -2240.5993231251
Atomization enthalpy at 298.15 K (kcal/mol): -2253.640215163
Atomization free energy at 298.15 K (kcal/mol): -2071.2773146371