Molecule SMILES: CC1=CC2(C)CC1C2
Rotational constants A, B, C (GHz): 4.09853, 1.68105, 1.48291
Dipole moment mu (Debye): 0.1885
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 957.7274
Zero-point vibrational energy (Hartree): 0.17741
Internal energy at 0 K (Hartree): -311.852095
Internal energy at 298.15 K (Hartree): -311.844439
Enthalpy at 298.15 K (Hartree): -311.843495
Free energy at 298.15 K (Hartree): -311.883372
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1929.3661542871
Atomization energy at 298.15 K (kcal/mol): -1942.3380203351
Atomization enthalpy at 298.15 K (kcal/mol): -1953.600551867
Atomization free energy at 298.15 K (kcal/mol): -1795.7500354081