Molecule SMILES: NC1=C(N)C(=O)N=NO1
Rotational constants A, B, C (GHz): 2.016, 1.00233, 0.71977
Dipole moment mu (Debye): 4.8251
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1475.4142
Zero-point vibrational energy (Hartree): 0.083624
Internal energy at 0 K (Hartree): -486.132047
Internal energy at 298.15 K (Hartree): -486.120061
Enthalpy at 298.15 K (Hartree): -486.119117
Free energy at 298.15 K (Hartree): -486.17567
Heat capacity at 298.15 K (cal/mol K): 35.646
Atomization energy at 0 K (kcal/mol): -1334.107351833
Atomization energy at 298.15 K (kcal/mol): -1338.139097158
Atomization enthalpy at 298.15 K (kcal/mol): -1345.2500291461
Atomization free energy at 298.15 K (kcal/mol): -1250.850712731