Molecule SMILES: COC1=CC(=N)N=NN1
Rotational constants A, B, C (GHz): 4.02228, 1.17661, 0.91574
Dipole moment mu (Debye): 6.6947
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1211.2121
Zero-point vibrational energy (Hartree): 0.112735
Internal energy at 0 K (Hartree): -450.085471
Internal energy at 298.15 K (Hartree): -450.077099
Enthalpy at 298.15 K (Hartree): -450.076155
Free energy at 298.15 K (Hartree): -450.11971
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1441.213725498
Atomization energy at 298.15 K (kcal/mol): -1449.291021346
Atomization enthalpy at 298.15 K (kcal/mol): -1457.587945344
Atomization free energy at 298.15 K (kcal/mol): -1338.95360384