Molecule SMILES: CC12CC(C)(C1)C2(C)C
Rotational constants A, B, C (GHz): 2.00206, 1.62173, 1.33716
Dipole moment mu (Debye): 0.0853
Isotropic polarizability alpha (Bohr^3): 93.52
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3494
Electronic spatial extent r2 (Bohr^2): 1186.4744
Zero-point vibrational energy (Hartree): 0.226989
Internal energy at 0 K (Hartree): -352.325032
Internal energy at 298.15 K (Hartree): -352.314652
Enthalpy at 298.15 K (Hartree): -352.313707
Free energy at 298.15 K (Hartree): -352.359614
Heat capacity at 298.15 K (cal/mol K): 40.164
Atomization energy at 0 K (kcal/mol): -2321.6050874441
Atomization energy at 298.15 K (kcal/mol): -2337.3110102051
Atomization enthalpy at 298.15 K (kcal/mol): -2351.537266744
Atomization free energy at 298.15 K (kcal/mol): -2154.1938438611