Molecule SMILES: COC1=NC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.03737, 1.41449, 0.97096
Dipole moment mu (Debye): 2.7746
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1148.8846
Zero-point vibrational energy (Hartree): 0.114729
Internal energy at 0 K (Hartree): -450.139252
Internal energy at 298.15 K (Hartree): -450.131442
Enthalpy at 298.15 K (Hartree): -450.130497
Free energy at 298.15 K (Hartree): -450.171911
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1474.961787027
Atomization energy at 298.15 K (kcal/mol): -1483.391742933
Atomization enthalpy at 298.15 K (kcal/mol): -1491.688039422
Atomization free energy at 298.15 K (kcal/mol): -1371.7102011491