Molecule SMILES: NC(=[NH2+])[C-]1N=COC1=O
Rotational constants A, B, C (GHz): 2.89165, 1.57632, 1.02261
Dipole moment mu (Debye): 4.9293
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1068.4957
Zero-point vibrational energy (Hartree): 0.103158
Internal energy at 0 K (Hartree): -470.081061
Internal energy at 298.15 K (Hartree): -470.073397
Enthalpy at 298.15 K (Hartree): -470.072453
Free energy at 298.15 K (Hartree): -470.113072
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1450.717349303
Atomization energy at 298.15 K (kcal/mol): -1458.350368779
Atomization enthalpy at 298.15 K (kcal/mol): -1466.054296772
Atomization free energy at 298.15 K (kcal/mol): -1353.796701726