Molecule SMILES: CC1CC2(C1)NC2C#N
Rotational constants A, B, C (GHz): 2.74614, 1.18955, 0.97652
Dipole moment mu (Debye): 5.0189
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1261.7653
Zero-point vibrational energy (Hartree): 0.1593
Internal energy at 0 K (Hartree): -382.051631
Internal energy at 298.15 K (Hartree): -382.042884
Enthalpy at 298.15 K (Hartree): -382.04194
Free energy at 298.15 K (Hartree): -382.085544
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1853.520396475
Atomization energy at 298.15 K (kcal/mol): -1864.9184699511
Atomization enthalpy at 298.15 K (kcal/mol): -1875.587377969
Atomization free energy at 298.15 K (kcal/mol): -1725.1860208491