Molecule SMILES: CNC(C#N)C(C)N
Rotational constants A, B, C (GHz): 2.45584, 1.68447, 1.06892
Dipole moment mu (Debye): 4.2174
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1132.0409
Zero-point vibrational energy (Hartree): 0.16495
Internal energy at 0 K (Hartree): -361.24024
Internal energy at 298.15 K (Hartree): -361.230429
Enthalpy at 298.15 K (Hartree): -361.229485
Free energy at 298.15 K (Hartree): -361.274774
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1726.775501146
Atomization energy at 298.15 K (kcal/mol): -1737.504650028
Atomization enthalpy at 298.15 K (kcal/mol): -1748.174185555
Atomization free energy at 298.15 K (kcal/mol): -1600.964339209