Molecule SMILES: CC1=CC2(C)CC2C1
Rotational constants A, B, C (GHz): 3.95174, 1.61255, 1.35066
Dipole moment mu (Debye): 0.2425
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1008.7128
Zero-point vibrational energy (Hartree): 0.177271
Internal energy at 0 K (Hartree): -311.883322
Internal energy at 298.15 K (Hartree): -311.875361
Enthalpy at 298.15 K (Hartree): -311.874417
Free energy at 298.15 K (Hartree): -311.914963
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1948.9613778301
Atomization energy at 298.15 K (kcal/mol): -1961.7418536331
Atomization enthalpy at 298.15 K (kcal/mol): -1973.004385165
Atomization free energy at 298.15 K (kcal/mol): -1815.573672227