Molecule SMILES: CC1C=CC=CNC1=O
Rotational constants A, B, C (GHz): 2.30757, 1.68784, 1.29234
Dipole moment mu (Debye): 2.8113
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1047.0153
Zero-point vibrational energy (Hartree): 0.149961
Internal energy at 0 K (Hartree): -402.002515
Internal energy at 298.15 K (Hartree): -401.994453
Enthalpy at 298.15 K (Hartree): -401.993509
Free energy at 298.15 K (Hartree): -402.034923
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1834.9706029261
Atomization energy at 298.15 K (kcal/mol): -1845.9099673231
Atomization enthalpy at 298.15 K (kcal/mol): -1855.985879336
Atomization free energy at 298.15 K (kcal/mol): -1712.4293903881