Molecule SMILES: CNC(C)(C#N)C(C)N
Rotational constants A, B, C (GHz): 1.97782, 1.43817, 1.05336
Dipole moment mu (Debye): 3.117
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1269.3075
Zero-point vibrational energy (Hartree): 0.193137
Internal energy at 0 K (Hartree): -400.530909
Internal energy at 298.15 K (Hartree): -400.519977
Enthalpy at 298.15 K (Hartree): -400.519033
Free energy at 298.15 K (Hartree): -400.566046
Heat capacity at 298.15 K (cal/mol K): 40.464
Atomization energy at 0 K (kcal/mol): -2004.982243805
Atomization energy at 298.15 K (kcal/mol): -2017.674240839
Atomization enthalpy at 298.15 K (kcal/mol): -2030.122136872
Atomization free energy at 298.15 K (kcal/mol): -1857.051389618