Molecule SMILES: c1nc(on1)CC=O
Rotational constants A, B, C (GHz): 6.80144, 1.1872, 1.08998
Dipole moment mu (Debye): 1.7178
Isotropic polarizability alpha (Bohr^3): 56.56
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1010.4542
Zero-point vibrational energy (Hartree): 0.083484
Internal energy at 0 K (Hartree): -414.66586
Internal energy at 298.15 K (Hartree): -414.658944
Enthalpy at 298.15 K (Hartree): -414.658
Free energy at 298.15 K (Hartree): -414.698845
Heat capacity at 298.15 K (cal/mol K): 23.114
Atomization energy at 0 K (kcal/mol): -1242.9698272001
Atomization energy at 298.15 K (kcal/mol): -1249.29511792
Atomization enthalpy at 298.15 K (kcal/mol): -1255.813681412
Atomization free energy at 298.15 K (kcal/mol): -1162.7810795991