Molecule SMILES: CCC12CC1C1(C)CC21
Rotational constants A, B, C (GHz): 3.15552, 1.11673, 1.08685
Dipole moment mu (Debye): 0.3743
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1304.2461
Zero-point vibrational energy (Hartree): 0.204753
Internal energy at 0 K (Hartree): -351.098252
Internal energy at 298.15 K (Hartree): -351.089009
Enthalpy at 298.15 K (Hartree): -351.088065
Free energy at 298.15 K (Hartree): -351.131848
Heat capacity at 298.15 K (cal/mol K): 36.471
Atomization energy at 0 K (kcal/mol): -2179.641216338
Atomization energy at 298.15 K (kcal/mol): -2194.2835113441
Atomization enthalpy at 298.15 K (kcal/mol): -2207.324403382
Atomization free energy at 298.15 K (kcal/mol): -2024.9822106531