Molecule SMILES: O=C1CC=C2C3CC3C12
Rotational constants A, B, C (GHz): 3.04313, 1.6474, 1.25072
Dipole moment mu (Debye): 2.6259
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1005.3972
Zero-point vibrational energy (Hartree): 0.136791
Internal energy at 0 K (Hartree): -384.658562
Internal energy at 298.15 K (Hartree): -384.651542
Enthalpy at 298.15 K (Hartree): -384.650598
Free energy at 298.15 K (Hartree): -384.69005
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1768.0837911071
Atomization energy at 298.15 K (kcal/mol): -1778.7890946471
Atomization enthalpy at 298.15 K (kcal/mol): -1788.272010655
Atomization free energy at 298.15 K (kcal/mol): -1651.958858094