Molecule SMILES: N=C1NC=NC1CC#N
Rotational constants A, B, C (GHz): 3.39387, 1.14608, 0.89139
Dipole moment mu (Debye): 7.2603
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1224.175
Zero-point vibrational energy (Hartree): 0.114389
Internal energy at 0 K (Hartree): -413.02485
Internal energy at 298.15 K (Hartree): -413.01681
Enthalpy at 298.15 K (Hartree): -413.015866
Free energy at 298.15 K (Hartree): -413.05821
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1539.849355172
Atomization energy at 298.15 K (kcal/mol): -1548.135611517
Atomization enthalpy at 298.15 K (kcal/mol): -1556.432535515
Atomization free energy at 298.15 K (kcal/mol): -1437.293676775