Molecule SMILES: CNC(C#N)C1NC1C
Rotational constants A, B, C (GHz): 2.32062, 1.15275, 0.87771
Dipole moment mu (Debye): 2.7726
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1392.204
Zero-point vibrational energy (Hartree): 0.170515
Internal energy at 0 K (Hartree): -399.303984
Internal energy at 298.15 K (Hartree): -399.293865
Enthalpy at 298.15 K (Hartree): -399.292921
Free energy at 298.15 K (Hartree): -399.339624
Heat capacity at 298.15 K (cal/mol K): 36.0
Atomization energy at 0 K (kcal/mol): -1862.927383894
Atomization energy at 298.15 K (kcal/mol): -1874.352440257
Atomization enthalpy at 298.15 K (kcal/mol): -1885.61434428
Atomization free energy at 298.15 K (kcal/mol): -1728.683128506