Molecule SMILES: CC1(C)C2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.94219, 1.29302, 1.11335
Dipole moment mu (Debye): 4.8052
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1160.2036
Zero-point vibrational energy (Hartree): 0.158985
Internal energy at 0 K (Hartree): -382.037661
Internal energy at 298.15 K (Hartree): -382.028868
Enthalpy at 298.15 K (Hartree): -382.027923
Free energy at 298.15 K (Hartree): -382.070726
Heat capacity at 298.15 K (cal/mol K): 33.662
Atomization energy at 0 K (kcal/mol): -1844.754095745
Atomization energy at 298.15 K (kcal/mol): -1856.1233038071
Atomization enthalpy at 298.15 K (kcal/mol): -1866.791584316
Atomization free energy at 298.15 K (kcal/mol): -1715.887592487