Molecule SMILES: c1c(=O)ncon1
Rotational constants A, B, C (GHz): 6.03528, 2.92428, 1.96983
Dipole moment mu (Debye): 2.4177
Isotropic polarizability alpha (Bohr^3): 46.66
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 567.5171
Zero-point vibrational energy (Hartree): 0.055941
Internal energy at 0 K (Hartree): -375.359188
Internal energy at 298.15 K (Hartree): -375.354066
Enthalpy at 298.15 K (Hartree): -375.353122
Free energy at 298.15 K (Hartree): -375.388412
Heat capacity at 298.15 K (cal/mol K): 17.987
Atomization energy at 0 K (kcal/mol): -954.721058014
Atomization energy at 298.15 K (kcal/mol): -959.505814139
Atomization enthalpy at 298.15 K (kcal/mol): -964.246017125
Atomization free energy at 298.15 K (kcal/mol): -894.6703292411