Molecule SMILES: [O-]C(=O)CN(C=N)C=[NH2+]
Rotational constants A, B, C (GHz): 2.48044, 1.23768, 0.90792
Dipole moment mu (Debye): 4.6928
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1248.3515
Zero-point vibrational energy (Hartree): 0.12503
Internal energy at 0 K (Hartree): -471.246288
Internal energy at 298.15 K (Hartree): -471.237637
Enthalpy at 298.15 K (Hartree): -471.236693
Free energy at 298.15 K (Hartree): -471.280374
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1554.056158932
Atomization energy at 298.15 K (kcal/mol): -1562.8469325131
Atomization enthalpy at 298.15 K (kcal/mol): -1571.736852516
Atomization free energy at 298.15 K (kcal/mol): -1445.066630758