Molecule SMILES: C(CN=C(C#N)N)C#N
Rotational constants A, B, C (GHz): 6.01821, 0.61129, 0.55887
Dipole moment mu (Debye): 3.3808
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1813.9157
Zero-point vibrational energy (Hartree): 0.111608
Internal energy at 0 K (Hartree): -413.014595
Internal energy at 298.15 K (Hartree): -413.004958
Enthalpy at 298.15 K (Hartree): -413.004014
Free energy at 298.15 K (Hartree): -413.050251
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1533.414250377
Atomization energy at 298.15 K (kcal/mol): -1540.698374849
Atomization enthalpy at 298.15 K (kcal/mol): -1548.995298847
Atomization free energy at 298.15 K (kcal/mol): -1432.299332644