Molecule SMILES: CC12CC(C1)(NC2)C#N
Rotational constants A, B, C (GHz): 3.81401, 1.21408, 1.08882
Dipole moment mu (Debye): 4.8035
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1154.4185
Zero-point vibrational energy (Hartree): 0.161191
Internal energy at 0 K (Hartree): -382.068538
Internal energy at 298.15 K (Hartree): -382.060577
Enthalpy at 298.15 K (Hartree): -382.059632
Free energy at 298.15 K (Hartree): -382.100595
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1864.129691138
Atomization energy at 298.15 K (kcal/mol): -1876.0209866881
Atomization enthalpy at 298.15 K (kcal/mol): -1886.689267197
Atomization free energy at 298.15 K (kcal/mol): -1734.6306588081