Molecule SMILES: C1C2OC1C1=C2ON=N1
Rotational constants A, B, C (GHz): 2.89457, 1.56981, 1.19127
Dipole moment mu (Debye): 3.5397
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 985.2559
Zero-point vibrational energy (Hartree): 0.089704
Internal energy at 0 K (Hartree): -452.695727
Internal energy at 298.15 K (Hartree): -452.688882
Enthalpy at 298.15 K (Hartree): -452.687938
Free energy at 298.15 K (Hartree): -452.727446
Heat capacity at 298.15 K (cal/mol K): 25.606
Atomization energy at 0 K (kcal/mol): -1357.8635875551
Atomization energy at 298.15 K (kcal/mol): -1365.1226116671
Atomization enthalpy at 298.15 K (kcal/mol): -1372.233543655
Atomization free energy at 298.15 K (kcal/mol): -1267.7532951551