Molecule SMILES: NC=[NH+]C1=COC(=O)[N-]1
Rotational constants A, B, C (GHz): 4.88169, 0.91456, 0.77026
Dipole moment mu (Debye): 13.7973
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.1544
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.0984
Electronic spatial extent r2 (Bohr^2): 1368.7978
Zero-point vibrational energy (Hartree): 0.100762
Internal energy at 0 K (Hartree): -470.015495
Internal energy at 298.15 K (Hartree): -470.006928
Enthalpy at 298.15 K (Hartree): -470.005984
Free energy at 298.15 K (Hartree): -470.04969
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1409.574094209
Atomization energy at 298.15 K (kcal/mol): -1416.640473058
Atomization enthalpy at 298.15 K (kcal/mol): -1424.344401051
Atomization free energy at 298.15 K (kcal/mol): -1314.023926288