Molecule SMILES: c1c([nH]cn1)C=O
Rotational constants A, B, C (GHz): 8.37541, 2.0182, 1.62631
Dipole moment mu (Debye): 4.5223
Isotropic polarizability alpha (Bohr^3): 56.2
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 687.6518
Zero-point vibrational energy (Hartree): 0.080641
Internal energy at 0 K (Hartree): -339.483894
Internal energy at 298.15 K (Hartree): -339.478286
Enthalpy at 298.15 K (Hartree): -339.477342
Free energy at 298.15 K (Hartree): -339.513413
Heat capacity at 298.15 K (cal/mol K): 19.894
Atomization energy at 0 K (kcal/mol): -1169.3084282171
Atomization energy at 298.15 K (kcal/mol): -1175.565947965
Atomization enthalpy at 298.15 K (kcal/mol): -1181.492142961
Atomization free energy at 298.15 K (kcal/mol): -1096.3278764991