Molecule SMILES: N=C1C=CNN=CC1=O
Rotational constants A, B, C (GHz): 2.72329, 1.70147, 1.0472
Dipole moment mu (Debye): 4.9976
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1048.5683
Zero-point vibrational energy (Hartree): 0.10415
Internal energy at 0 K (Hartree): -432.867335
Internal energy at 298.15 K (Hartree): -432.86025
Enthalpy at 298.15 K (Hartree): -432.859306
Free energy at 298.15 K (Hartree): -432.899205
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1453.278213532
Atomization energy at 298.15 K (kcal/mol): -1461.275188228
Atomization enthalpy at 298.15 K (kcal/mol): -1468.979116221
Atomization free energy at 298.15 K (kcal/mol): -1356.525110858