Molecule SMILES: c1nc(c(o1)CC=O)N
Rotational constants A, B, C (GHz): 3.18532, 1.32594, 0.98771
Dipole moment mu (Debye): 2.0002
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1130.0028
Zero-point vibrational energy (Hartree): 0.112724
Internal energy at 0 K (Hartree): -453.981906
Internal energy at 298.15 K (Hartree): -453.973606
Enthalpy at 298.15 K (Hartree): -453.972661
Free energy at 298.15 K (Hartree): -454.01546
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1537.100865752
Atomization energy at 298.15 K (kcal/mol): -1545.2239697571
Atomization enthalpy at 298.15 K (kcal/mol): -1553.520266246
Atomization free energy at 298.15 K (kcal/mol): -1434.771090595