Molecule SMILES: N=C1CNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.03838, 1.464, 1.00236
Dipole moment mu (Debye): 2.3202
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1105.1139
Zero-point vibrational energy (Hartree): 0.116084
Internal energy at 0 K (Hartree): -450.183943
Internal energy at 298.15 K (Hartree): -450.176248
Enthalpy at 298.15 K (Hartree): -450.175303
Free energy at 298.15 K (Hartree): -450.216678
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1503.005791746
Atomization energy at 298.15 K (kcal/mol): -1511.507911187
Atomization enthalpy at 298.15 K (kcal/mol): -1519.804207676
Atomization free energy at 298.15 K (kcal/mol): -1399.801896552