Molecule SMILES: C1C(=NCC#N)NC=N1
Rotational constants A, B, C (GHz): 3.68532, 1.17444, 0.9234
Dipole moment mu (Debye): 1.6855
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1194.292
Zero-point vibrational energy (Hartree): 0.113976
Internal energy at 0 K (Hartree): -413.017766
Internal energy at 298.15 K (Hartree): -413.009709
Enthalpy at 298.15 K (Hartree): -413.008765
Free energy at 298.15 K (Hartree): -413.05133
Heat capacity at 298.15 K (cal/mol K): 28.786
Atomization energy at 0 K (kcal/mol): -1535.404081416
Atomization energy at 298.15 K (kcal/mol): -1543.679670108
Atomization enthalpy at 298.15 K (kcal/mol): -1551.976594106
Atomization free energy at 298.15 K (kcal/mol): -1432.976414855