Molecule SMILES: OC1CNC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.14014, 1.63112, 1.17293
Dipole moment mu (Debye): 3.7715
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 981.3866
Zero-point vibrational energy (Hartree): 0.102032
Internal energy at 0 K (Hartree): -469.952877
Internal energy at 298.15 K (Hartree): -469.945588
Enthalpy at 298.15 K (Hartree): -469.944644
Free energy at 298.15 K (Hartree): -469.984902
Heat capacity at 298.15 K (cal/mol K): 27.19
Atomization energy at 0 K (kcal/mol): -1370.2807356471
Atomization energy at 298.15 K (kcal/mol): -1378.1490709981
Atomization enthalpy at 298.15 K (kcal/mol): -1385.852998991
Atomization free energy at 298.15 K (kcal/mol): -1273.368873196