Molecule SMILES: CN1C(=O)NC=NC1=N
Rotational constants A, B, C (GHz): 2.43175, 2.01197, 1.1086
Dipole moment mu (Debye): 3.1173
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1017.2445
Zero-point vibrational energy (Hartree): 0.115743
Internal energy at 0 K (Hartree): -450.205196
Internal energy at 298.15 K (Hartree): -450.19747
Enthalpy at 298.15 K (Hartree): -450.196526
Free energy at 298.15 K (Hartree): -450.237713
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1516.342240523
Atomization energy at 298.15 K (kcal/mol): -1524.824907185
Atomization enthalpy at 298.15 K (kcal/mol): -1533.121831183
Atomization free energy at 298.15 K (kcal/mol): -1413.001548367