Molecule SMILES: CC1C=CC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.23068, 1.36117, 1.20068
Dipole moment mu (Debye): 0.1602
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1169.579
Zero-point vibrational energy (Hartree): 0.207099
Internal energy at 0 K (Hartree): -351.165016
Internal energy at 298.15 K (Hartree): -351.156597
Enthalpy at 298.15 K (Hartree): -351.155653
Free energy at 298.15 K (Hartree): -351.197151
Heat capacity at 298.15 K (cal/mol K): 34.749
Atomization energy at 0 K (kcal/mol): -2221.536227214
Atomization energy at 298.15 K (kcal/mol): -2236.6955896361
Atomization enthalpy at 298.15 K (kcal/mol): -2249.736481674
Atomization free energy at 298.15 K (kcal/mol): -2065.9604308801