Molecule SMILES: CC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.99752, 3.39906, 3.39861
Dipole moment mu (Debye): 0.2077
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): 0.0984
HOMO-LUMO gap (Hartree): 0.3917
Electronic spatial extent r2 (Bohr^2): 520.6157
Zero-point vibrational energy (Hartree): 0.144312
Internal energy at 0 K (Hartree): -234.455424
Internal energy at 298.15 K (Hartree): -234.449921
Enthalpy at 298.15 K (Hartree): -234.448977
Free energy at 298.15 K (Hartree): -234.483864
Heat capacity at 298.15 K (cal/mol K): 21.869
Atomization energy at 0 K (kcal/mol): -1488.490253558
Atomization energy at 298.15 K (kcal/mol): -1499.257680489
Atomization enthalpy at 298.15 K (kcal/mol): -1508.149483019
Atomization free energy at 298.15 K (kcal/mol): -1384.719090228