Molecule SMILES: c1c([nH]c(c1O)N)C=O
Rotational constants A, B, C (GHz): 3.61439, 1.08056, 0.8337
Dipole moment mu (Debye): 4.5901
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1285.7018
Zero-point vibrational energy (Hartree): 0.112664
Internal energy at 0 K (Hartree): -453.987763
Internal energy at 298.15 K (Hartree): -453.978943
Enthalpy at 298.15 K (Hartree): -453.977998
Free energy at 298.15 K (Hartree): -454.021146
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1540.776185965
Atomization energy at 298.15 K (kcal/mol): -1548.57298529
Atomization enthalpy at 298.15 K (kcal/mol): -1556.869281779
Atomization free energy at 298.15 K (kcal/mol): -1438.339106769