Molecule SMILES: c1c(nc[nH]1)N(=O)=O
Rotational constants A, B, C (GHz): 5.50632, 1.70912, 1.30428
Dipole moment mu (Debye): 7.232
Isotropic polarizability alpha (Bohr^3): 56.54
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 830.6711
Zero-point vibrational energy (Hartree): 0.07413
Internal energy at 0 K (Hartree): -430.671616
Internal energy at 298.15 K (Hartree): -430.665586
Enthalpy at 298.15 K (Hartree): -430.664642
Free energy at 298.15 K (Hartree): -430.70232
Heat capacity at 298.15 K (cal/mol K): 21.646
Atomization energy at 0 K (kcal/mol): -1097.97759766
Atomization energy at 298.15 K (kcal/mol): -1103.969681101
Atomization enthalpy at 298.15 K (kcal/mol): -1109.895248588
Atomization free energy at 298.15 K (kcal/mol): -1022.734875997