Molecule SMILES: CC12CC(C1)C(C)(C)C2
Rotational constants A, B, C (GHz): 2.81958, 1.30332, 1.27449
Dipole moment mu (Debye): 0.1024
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3701
Electronic spatial extent r2 (Bohr^2): 1205.1212
Zero-point vibrational energy (Hartree): 0.229625
Internal energy at 0 K (Hartree): -352.364022
Internal energy at 298.15 K (Hartree): -352.354937
Enthalpy at 298.15 K (Hartree): -352.353992
Free energy at 298.15 K (Hartree): -352.39663
Heat capacity at 298.15 K (cal/mol K): 37.576
Atomization energy at 0 K (kcal/mol): -2346.071663354
Atomization energy at 298.15 K (kcal/mol): -2362.5902102701
Atomization enthalpy at 298.15 K (kcal/mol): -2376.816466809
Atomization free energy at 298.15 K (kcal/mol): -2177.4217170051