Molecule SMILES: C1=CC=CNC(=O)C=C1
Rotational constants A, B, C (GHz): 2.65185, 1.62369, 1.10579
Dipole moment mu (Debye): 3.1925
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1071.151
Zero-point vibrational energy (Hartree): 0.126502
Internal energy at 0 K (Hartree): -400.783963
Internal energy at 298.15 K (Hartree): -400.776385
Enthalpy at 298.15 K (Hartree): -400.775441
Free energy at 298.15 K (Hartree): -400.816219
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1698.1698758721
Atomization energy at 298.15 K (kcal/mol): -1707.635849137
Atomization enthalpy at 298.15 K (kcal/mol): -1716.52576914
Atomization free energy at 298.15 K (kcal/mol): -1588.904243738