Molecule SMILES: C1=CC=CN(C=C1)C=O
Rotational constants A, B, C (GHz): 3.41594, 1.31404, 0.99887
Dipole moment mu (Debye): 3.3376
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1409
Electronic spatial extent r2 (Bohr^2): 1146.4105
Zero-point vibrational energy (Hartree): 0.125941
Internal energy at 0 K (Hartree): -400.783721
Internal energy at 298.15 K (Hartree): -400.77614
Enthalpy at 298.15 K (Hartree): -400.775195
Free energy at 298.15 K (Hartree): -400.816105
Heat capacity at 298.15 K (cal/mol K): 28.758
Atomization energy at 0 K (kcal/mol): -1698.018018694
Atomization energy at 298.15 K (kcal/mol): -1707.4821094321
Atomization enthalpy at 298.15 K (kcal/mol): -1716.371401926
Atomization free energy at 298.15 K (kcal/mol): -1588.832707712