Molecule SMILES: c1c2n(cn1)C=CC2=O
Rotational constants A, B, C (GHz): 3.62831, 1.70262, 1.15883
Dipole moment mu (Debye): 4.04
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 951.1186
Zero-point vibrational energy (Hartree): 0.092685
Internal energy at 0 K (Hartree): -415.662713
Internal energy at 298.15 K (Hartree): -415.656555
Enthalpy at 298.15 K (Hartree): -415.65561
Free energy at 298.15 K (Hartree): -415.693357
Heat capacity at 298.15 K (cal/mol K): 23.831
Atomization energy at 0 K (kcal/mol): -1473.822858192
Atomization energy at 298.15 K (kcal/mol): -1481.513608496
Atomization enthalpy at 298.15 K (kcal/mol): -1488.623912975
Atomization free energy at 298.15 K (kcal/mol): -1383.294017289