Molecule SMILES: CNC1C(N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.14758, 1.22858, 0.99963
Dipole moment mu (Debye): 6.2739
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1287.9635
Zero-point vibrational energy (Hartree): 0.159388
Internal energy at 0 K (Hartree): -415.355527
Internal energy at 298.15 K (Hartree): -415.345307
Enthalpy at 298.15 K (Hartree): -415.344363
Free energy at 298.15 K (Hartree): -415.390908
Heat capacity at 298.15 K (cal/mol K): 36.932
Atomization energy at 0 K (kcal/mol): -1746.666908937
Atomization energy at 298.15 K (kcal/mol): -1757.139406638
Atomization enthalpy at 298.15 K (kcal/mol): -1767.808314656
Atomization free energy at 298.15 K (kcal/mol): -1618.637502685