Molecule SMILES: N=C1N=NOC=NC1=O
Rotational constants A, B, C (GHz): 2.25042, 1.75587, 1.26083
Dipole moment mu (Debye): 3.1831
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.1337
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 960.2723
Zero-point vibrational energy (Hartree): 0.058887
Internal energy at 0 K (Hartree): -484.764
Internal energy at 298.15 K (Hartree): -484.75701
Enthalpy at 298.15 K (Hartree): -484.756066
Free energy at 298.15 K (Hartree): -484.795285
Heat capacity at 298.15 K (cal/mol K): 26.568
Atomization energy at 0 K (kcal/mol): -1103.497166824
Atomization energy at 298.15 K (kcal/mol): -1108.886841625
Atomization enthalpy at 298.15 K (kcal/mol): -1114.811781603
Atomization free energy at 298.15 K (kcal/mol): -1025.869283452