Molecule SMILES: CC(C#N)(C#N)C(=N)N
Rotational constants A, B, C (GHz): 1.77955, 1.57775, 1.34837
Dipole moment mu (Debye): 3.6489
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1069.6957
Zero-point vibrational energy (Hartree): 0.111307
Internal energy at 0 K (Hartree): -413.012434
Internal energy at 298.15 K (Hartree): -413.002827
Enthalpy at 298.15 K (Hartree): -413.001883
Free energy at 298.15 K (Hartree): -413.047175
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -1532.058203428
Atomization energy at 298.15 K (kcal/mol): -1539.3611531701
Atomization enthalpy at 298.15 K (kcal/mol): -1547.658077168
Atomization free energy at 298.15 K (kcal/mol): -1430.36911496