Molecule SMILES: CC12CC(CC1)C2(C)C
Rotational constants A, B, C (GHz): 1.97831, 1.79481, 1.50824
Dipole moment mu (Debye): 0.0857
Isotropic polarizability alpha (Bohr^3): 91.69
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1108.335
Zero-point vibrational energy (Hartree): 0.229817
Internal energy at 0 K (Hartree): -352.360549
Internal energy at 298.15 K (Hartree): -352.351359
Enthalpy at 298.15 K (Hartree): -352.350415
Free energy at 298.15 K (Hartree): -352.393301
Heat capacity at 298.15 K (cal/mol K): 37.654
Atomization energy at 0 K (kcal/mol): -2343.892324597
Atomization energy at 298.15 K (kcal/mol): -2360.3449830681
Atomization enthalpy at 298.15 K (kcal/mol): -2374.571867116
Atomization free energy at 298.15 K (kcal/mol): -2175.3327395441