Molecule SMILES: CC12CC3C1CC3(C)C2
Rotational constants A, B, C (GHz): 3.00402, 1.44162, 1.4365
Dipole moment mu (Debye): 0.0132
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3587
Electronic spatial extent r2 (Bohr^2): 1091.4147
Zero-point vibrational energy (Hartree): 0.207079
Internal energy at 0 K (Hartree): -351.141492
Internal energy at 298.15 K (Hartree): -351.133428
Enthalpy at 298.15 K (Hartree): -351.132483
Free energy at 298.15 K (Hartree): -351.173192
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -2206.7747054981
Atomization energy at 298.15 K (kcal/mol): -2222.1568336151
Atomization enthalpy at 298.15 K (kcal/mol): -2235.197098144
Atomization free energy at 298.15 K (kcal/mol): -2050.925942749