Molecule SMILES: OC1C=CC=CNC1=O
Rotational constants A, B, C (GHz): 2.38956, 1.72349, 1.3469
Dipole moment mu (Debye): 3.8926
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 987.1337
Zero-point vibrational energy (Hartree): 0.126283
Internal energy at 0 K (Hartree): -437.924933
Internal energy at 298.15 K (Hartree): -437.917136
Enthalpy at 298.15 K (Hartree): -437.916192
Free energy at 298.15 K (Hartree): -437.957053
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1649.9539668391
Atomization energy at 298.15 K (kcal/mol): -1659.2818881241
Atomization enthalpy at 298.15 K (kcal/mol): -1668.171808127
Atomization free energy at 298.15 K (kcal/mol): -1540.3469698091