Molecule SMILES: N=C1C=CC=NOC1=O
Rotational constants A, B, C (GHz): 2.64087, 1.817, 1.11388
Dipole moment mu (Debye): 4.1334
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.1029
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 999.5425
Zero-point vibrational energy (Hartree): 0.089501
Internal energy at 0 K (Hartree): -452.720185
Internal energy at 298.15 K (Hartree): -452.712904
Enthalpy at 298.15 K (Hartree): -452.71196
Free energy at 298.15 K (Hartree): -452.752739
Heat capacity at 298.15 K (cal/mol K): 26.565
Atomization energy at 0 K (kcal/mol): -1373.211202677
Atomization energy at 298.15 K (kcal/mol): -1380.196632865
Atomization enthalpy at 298.15 K (kcal/mol): -1387.307564853
Atomization free energy at 298.15 K (kcal/mol): -1283.624880292