Molecule SMILES: N=C1N=CC=COC1=O
Rotational constants A, B, C (GHz): 2.44945, 1.91876, 1.29861
Dipole moment mu (Debye): 5.2099
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 940.4164
Zero-point vibrational energy (Hartree): 0.090156
Internal energy at 0 K (Hartree): -452.769237
Internal energy at 298.15 K (Hartree): -452.762047
Enthalpy at 298.15 K (Hartree): -452.761103
Free energy at 298.15 K (Hartree): -452.801304
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1403.991774145
Atomization energy at 298.15 K (kcal/mol): -1411.034307652
Atomization enthalpy at 298.15 K (kcal/mol): -1418.14523964
Atomization free energy at 298.15 K (kcal/mol): -1314.099854877