Molecule SMILES: N=C1NN=C(N1)OC=O
Rotational constants A, B, C (GHz): 6.88663, 0.86914, 0.77888
Dipole moment mu (Debye): 1.8782
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1342.8269
Zero-point vibrational energy (Hartree): 0.089734
Internal energy at 0 K (Hartree): -486.086798
Internal energy at 298.15 K (Hartree): -486.078846
Enthalpy at 298.15 K (Hartree): -486.077902
Free energy at 298.15 K (Hartree): -486.119929
Heat capacity at 298.15 K (cal/mol K): 28.34
Atomization energy at 0 K (kcal/mol): -1305.713197092
Atomization energy at 298.15 K (kcal/mol): -1312.276313723
Atomization enthalpy at 298.15 K (kcal/mol): -1319.387245711
Atomization free energy at 298.15 K (kcal/mol): -1215.872733562