Molecule SMILES: c1cc2n(c1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.42423, 1.79862, 1.17922
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1322
Electronic spatial extent r2 (Bohr^2): 956.3229
Zero-point vibrational energy (Hartree): 0.104026
Internal energy at 0 K (Hartree): -399.623699
Internal energy at 298.15 K (Hartree): -399.617371
Enthalpy at 298.15 K (Hartree): -399.616426
Free energy at 298.15 K (Hartree): -399.654418
Heat capacity at 298.15 K (cal/mol K): 25.085
Atomization energy at 0 K (kcal/mol): -1597.9453934101
Atomization energy at 298.15 K (kcal/mol): -1606.4186474371
Atomization enthalpy at 298.15 K (kcal/mol): -1614.121947921
Atomization free energy at 298.15 K (kcal/mol): -1501.086241715