Molecule SMILES: NC(=O)N1C=NNC1=N
Rotational constants A, B, C (GHz): 2.9248, 1.6529, 1.05608
Dipole moment mu (Debye): 3.0469
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1034.618
Zero-point vibrational energy (Hartree): 0.103117
Internal energy at 0 K (Hartree): -466.242156
Internal energy at 298.15 K (Hartree): -466.234361
Enthalpy at 298.15 K (Hartree): -466.233417
Free energy at 298.15 K (Hartree): -466.274615
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1390.930801819
Atomization energy at 298.15 K (kcal/mol): -1398.480990107
Atomization enthalpy at 298.15 K (kcal/mol): -1406.1849181
Atomization free energy at 298.15 K (kcal/mol): -1293.931088108