Molecule SMILES: CC(C#N)(C#N)N=CN
Rotational constants A, B, C (GHz): 2.03801, 1.25886, 1.05307
Dipole moment mu (Debye): 5.6565
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1216.8447
Zero-point vibrational energy (Hartree): 0.110729
Internal energy at 0 K (Hartree): -413.010099
Internal energy at 298.15 K (Hartree): -413.000221
Enthalpy at 298.15 K (Hartree): -412.999277
Free energy at 298.15 K (Hartree): -413.044939
Heat capacity at 298.15 K (cal/mol K): 34.407
Atomization energy at 0 K (kcal/mol): -1530.592969913
Atomization energy at 298.15 K (kcal/mol): -1537.725864716
Atomization enthalpy at 298.15 K (kcal/mol): -1546.022788714
Atomization free energy at 298.15 K (kcal/mol): -1428.966004836