Molecule SMILES: N=C1C=CC=NN1C=O
Rotational constants A, B, C (GHz): 2.79831, 1.67416, 1.04748
Dipole moment mu (Debye): 5.4066
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1052.6578
Zero-point vibrational energy (Hartree): 0.102535
Internal energy at 0 K (Hartree): -432.888945
Internal energy at 298.15 K (Hartree): -432.881627
Enthalpy at 298.15 K (Hartree): -432.880682
Free energy at 298.15 K (Hartree): -432.92138
Heat capacity at 298.15 K (cal/mol K): 26.992
Atomization energy at 0 K (kcal/mol): -1466.838683022
Atomization energy at 298.15 K (kcal/mol): -1474.689448121
Atomization enthalpy at 298.15 K (kcal/mol): -1482.392748605
Atomization free energy at 298.15 K (kcal/mol): -1370.440122933