Molecule SMILES: CC12CC3(C)C1CN23
Rotational constants A, B, C (GHz): 3.92874, 2.06013, 1.6544
Dipole moment mu (Debye): 1.5892
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0975
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 859.8469
Zero-point vibrational energy (Hartree): 0.164943
Internal energy at 0 K (Hartree): -327.845992
Internal energy at 298.15 K (Hartree): -327.838522
Enthalpy at 298.15 K (Hartree): -327.837578
Free energy at 298.15 K (Hartree): -327.876951
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1776.9322955161
Atomization energy at 298.15 K (kcal/mol): -1789.1316979851
Atomization enthalpy at 298.15 K (kcal/mol): -1799.801233512
Atomization free energy at 298.15 K (kcal/mol): -1649.4940027421