Molecule SMILES: CC12CC1(C)C=CC2
Rotational constants A, B, C (GHz): 2.66394, 2.4139, 1.63394
Dipole moment mu (Debye): 0.2216
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 892.0496
Zero-point vibrational energy (Hartree): 0.177113
Internal energy at 0 K (Hartree): -311.879573
Internal energy at 298.15 K (Hartree): -311.871661
Enthalpy at 298.15 K (Hartree): -311.870717
Free energy at 298.15 K (Hartree): -311.910983
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1946.608846589
Atomization energy at 298.15 K (kcal/mol): -1959.4200703331
Atomization enthalpy at 298.15 K (kcal/mol): -1970.682601865
Atomization free energy at 298.15 K (kcal/mol): -1813.076186407