Molecule SMILES: CNC1(C#N)C(N)C1N
Rotational constants A, B, C (GHz): 1.97799, 1.41072, 1.16948
Dipole moment mu (Debye): 5.8885
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1182.2616
Zero-point vibrational energy (Hartree): 0.15947
Internal energy at 0 K (Hartree): -415.354107
Internal energy at 298.15 K (Hartree): -415.343963
Enthalpy at 298.15 K (Hartree): -415.343019
Free energy at 298.15 K (Hartree): -415.388811
Heat capacity at 298.15 K (cal/mol K): 36.985
Atomization energy at 0 K (kcal/mol): -1745.775846157
Atomization energy at 298.15 K (kcal/mol): -1756.296034542
Atomization enthalpy at 298.15 K (kcal/mol): -1766.96494256
Atomization free energy at 298.15 K (kcal/mol): -1617.321616312