Molecule SMILES: CC1=CC=CNC(=O)C1
Rotational constants A, B, C (GHz): 2.15051, 1.78749, 1.06231
Dipole moment mu (Debye): 2.6739
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1134.1797
Zero-point vibrational energy (Hartree): 0.149403
Internal energy at 0 K (Hartree): -402.011222
Internal energy at 298.15 K (Hartree): -402.003113
Enthalpy at 298.15 K (Hartree): -402.002169
Free energy at 298.15 K (Hartree): -402.043777
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1840.434323789
Atomization energy at 298.15 K (kcal/mol): -1851.344195263
Atomization enthalpy at 298.15 K (kcal/mol): -1861.420107276
Atomization free energy at 298.15 K (kcal/mol): -1717.985355074