Molecule SMILES: CC12CC3CC1(C)C23C
Rotational constants A, B, C (GHz): 1.83394, 1.76306, 1.63973
Dipole moment mu (Debye): 0.474
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1093.0641
Zero-point vibrational energy (Hartree): 0.204936
Internal energy at 0 K (Hartree): -351.126858
Internal energy at 298.15 K (Hartree): -351.117468
Enthalpy at 298.15 K (Hartree): -351.116524
Free energy at 298.15 K (Hartree): -351.160141
Heat capacity at 298.15 K (cal/mol K): 36.495
Atomization energy at 0 K (kcal/mol): -2197.5917387921
Atomization energy at 298.15 K (kcal/mol): -2212.1417899751
Atomization enthalpy at 298.15 K (kcal/mol): -2225.182682013
Atomization free energy at 298.15 K (kcal/mol): -2042.7363227901