Molecule SMILES: c1c(=O)c(con1)N
Rotational constants A, B, C (GHz): 3.54533, 2.27984, 1.38908
Dipole moment mu (Debye): 3.1825
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 800.6802
Zero-point vibrational energy (Hartree): 0.084906
Internal energy at 0 K (Hartree): -414.649058
Internal energy at 298.15 K (Hartree): -414.642598
Enthalpy at 298.15 K (Hartree): -414.641654
Free energy at 298.15 K (Hartree): -414.679496
Heat capacity at 298.15 K (cal/mol K): 24.587
Atomization energy at 0 K (kcal/mol): -1232.426420982
Atomization energy at 298.15 K (kcal/mol): -1239.037855806
Atomization enthalpy at 298.15 K (kcal/mol): -1245.556419298
Atomization free energy at 298.15 K (kcal/mol): -1150.639407958