Molecule SMILES: CC1=CC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.83692, 2.36903, 1.63917
Dipole moment mu (Debye): 0.3836
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 885.5336
Zero-point vibrational energy (Hartree): 0.177419
Internal energy at 0 K (Hartree): -311.85156
Internal energy at 298.15 K (Hartree): -311.843903
Enthalpy at 298.15 K (Hartree): -311.842959
Free energy at 298.15 K (Hartree): -311.882829
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1929.030436972
Atomization energy at 298.15 K (kcal/mol): -1942.0016755111
Atomization enthalpy at 298.15 K (kcal/mol): -1953.264207043
Atomization free energy at 298.15 K (kcal/mol): -1795.4092980211