Molecule SMILES: c1nc(no1)CC=O
Rotational constants A, B, C (GHz): 6.73338, 1.17962, 1.08381
Dipole moment mu (Debye): 2.9073
Isotropic polarizability alpha (Bohr^3): 55.94
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1013.5745
Zero-point vibrational energy (Hartree): 0.083542
Internal energy at 0 K (Hartree): -414.66502
Internal energy at 298.15 K (Hartree): -414.658162
Enthalpy at 298.15 K (Hartree): -414.657218
Free energy at 298.15 K (Hartree): -414.697507
Heat capacity at 298.15 K (cal/mol K): 23.126
Atomization energy at 0 K (kcal/mol): -1242.4427196401
Atomization energy at 298.15 K (kcal/mol): -1248.8044058821
Atomization enthalpy at 298.15 K (kcal/mol): -1255.322969374
Atomization free energy at 298.15 K (kcal/mol): -1161.941472557