Molecule SMILES: CC(C#N)(C#N)NC=N
Rotational constants A, B, C (GHz): 2.3688, 1.35368, 1.12459
Dipole moment mu (Debye): 4.5644
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1120.2045
Zero-point vibrational energy (Hartree): 0.111555
Internal energy at 0 K (Hartree): -412.998012
Internal energy at 298.15 K (Hartree): -412.988624
Enthalpy at 298.15 K (Hartree): -412.98768
Free energy at 298.15 K (Hartree): -413.032092
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1523.00826863
Atomization energy at 298.15 K (kcal/mol): -1530.448642843
Atomization enthalpy at 298.15 K (kcal/mol): -1538.745566841
Atomization free energy at 298.15 K (kcal/mol): -1420.904396713