Molecule SMILES: CNC1C(NC)C1C#N
Rotational constants A, B, C (GHz): 1.76868, 1.43722, 1.02865
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1282.9812
Zero-point vibrational energy (Hartree): 0.170003
Internal energy at 0 K (Hartree): -399.298303
Internal energy at 298.15 K (Hartree): -399.287911
Enthalpy at 298.15 K (Hartree): -399.286967
Free energy at 298.15 K (Hartree): -399.335069
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -1859.362505265
Atomization energy at 298.15 K (kcal/mol): -1870.616251671
Atomization enthalpy at 298.15 K (kcal/mol): -1881.878155694
Atomization free energy at 298.15 K (kcal/mol): -1725.824825011