Molecule SMILES: CC12CC1(C)C(C)(C)C2
Rotational constants A, B, C (GHz): 2.23314, 1.40927, 1.29413
Dipole moment mu (Debye): 0.2788
Isotropic polarizability alpha (Bohr^3): 93.05
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1219.9166
Zero-point vibrational energy (Hartree): 0.227117
Internal energy at 0 K (Hartree): -352.350679
Internal energy at 298.15 K (Hartree): -352.340479
Enthalpy at 298.15 K (Hartree): -352.339535
Free energy at 298.15 K (Hartree): -352.384436
Heat capacity at 298.15 K (cal/mol K): 40.326
Atomization energy at 0 K (kcal/mol): -2337.6988107671
Atomization energy at 298.15 K (kcal/mol): -2353.5176851481
Atomization enthalpy at 298.15 K (kcal/mol): -2367.744569196
Atomization free energy at 298.15 K (kcal/mol): -2169.7698722591