Molecule SMILES: CNC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 2.59764, 1.30265, 1.03945
Dipole moment mu (Debye): 4.8159
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1202.1426
Zero-point vibrational energy (Hartree): 0.148311
Internal energy at 0 K (Hartree): -398.081663
Internal energy at 298.15 K (Hartree): -398.072865
Enthalpy at 298.15 K (Hartree): -398.071921
Free energy at 298.15 K (Hartree): -398.11536
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1723.761575419
Atomization energy at 298.15 K (kcal/mol): -1734.238465683
Atomization enthalpy at 298.15 K (kcal/mol): -1744.314377696
Atomization free energy at 298.15 K (kcal/mol): -1601.669031816