Molecule SMILES: N=C1N=CN=NNC1=O
Rotational constants A, B, C (GHz): 2.64015, 1.88496, 1.23485
Dipole moment mu (Debye): 2.3794
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.1087
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 930.6266
Zero-point vibrational energy (Hartree): 0.078497
Internal energy at 0 K (Hartree): -464.947275
Internal energy at 298.15 K (Hartree): -464.940209
Enthalpy at 298.15 K (Hartree): -464.939265
Free energy at 298.15 K (Hartree): -464.979195
Heat capacity at 298.15 K (cal/mol K): 25.72
Atomization energy at 0 K (kcal/mol): -1206.232940304
Atomization energy at 298.15 K (kcal/mol): -1212.463477165
Atomization enthalpy at 298.15 K (kcal/mol): -1218.981413148
Atomization free energy at 298.15 K (kcal/mol): -1122.265961014