Molecule SMILES: c1c([nH]nc1N)CC=O
Rotational constants A, B, C (GHz): 5.30029, 0.84389, 0.77926
Dipole moment mu (Debye): 2.2738
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1420.7611
Zero-point vibrational energy (Hartree): 0.12503
Internal energy at 0 K (Hartree): -434.095919
Internal energy at 298.15 K (Hartree): -434.087197
Enthalpy at 298.15 K (Hartree): -434.086253
Free energy at 298.15 K (Hartree): -434.130838
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1596.374110874
Atomization energy at 298.15 K (kcal/mol): -1605.120958825
Atomization enthalpy at 298.15 K (kcal/mol): -1614.010878828
Atomization free energy at 298.15 K (kcal/mol): -1488.163321369