Molecule SMILES: CC12CC1C(C)(C)C2
Rotational constants A, B, C (GHz): 3.48852, 1.65197, 1.42692
Dipole moment mu (Debye): 0.2618
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1014.9057
Zero-point vibrational energy (Hartree): 0.1992
Internal energy at 0 K (Hartree): -313.057711
Internal energy at 298.15 K (Hartree): -313.049014
Enthalpy at 298.15 K (Hartree): -313.04807
Free energy at 298.15 K (Hartree): -313.089857
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -2058.049424917
Atomization energy at 298.15 K (kcal/mol): -2072.1451595841
Atomization enthalpy at 298.15 K (kcal/mol): -2084.593683126
Atomization free energy at 298.15 K (kcal/mol): -1911.607649587