Molecule SMILES: c1c2n(c(=O)[nH]1)C=CC2
Rotational constants A, B, C (GHz): 3.37567, 1.70487, 1.14073
Dipole moment mu (Debye): 3.9248
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 996.951
Zero-point vibrational energy (Hartree): 0.115617
Internal energy at 0 K (Hartree): -416.872432
Internal energy at 298.15 K (Hartree): -416.865558
Enthalpy at 298.15 K (Hartree): -416.864614
Free energy at 298.15 K (Hartree): -416.903624
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1605.080798249
Atomization energy at 298.15 K (kcal/mol): -1614.0993575971
Atomization enthalpy at 298.15 K (kcal/mol): -1622.396281595
Atomization free energy at 298.15 K (kcal/mol): -1501.524870506