Molecule SMILES: OCC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 2.9292, 1.39139, 0.94886
Dipole moment mu (Debye): 2.7616
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1147.794
Zero-point vibrational energy (Hartree): 0.100834
Internal energy at 0 K (Hartree): -469.973956
Internal energy at 298.15 K (Hartree): -469.966105
Enthalpy at 298.15 K (Hartree): -469.965161
Free energy at 298.15 K (Hartree): -470.007125
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1383.507997858
Atomization energy at 298.15 K (kcal/mol): -1391.0236731511
Atomization enthalpy at 298.15 K (kcal/mol): -1398.7276011441
Atomization free energy at 298.15 K (kcal/mol): -1287.314005703