Molecule SMILES: c1c([nH]c(=O)o1)NC=O
Rotational constants A, B, C (GHz): 3.76653, 1.17798, 0.89734
Dipole moment mu (Debye): 6.7224
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1173.3027
Zero-point vibrational energy (Hartree): 0.090287
Internal energy at 0 K (Hartree): -489.955545
Internal energy at 298.15 K (Hartree): -489.948025
Enthalpy at 298.15 K (Hartree): -489.94708
Free energy at 298.15 K (Hartree): -489.988137
Heat capacity at 298.15 K (cal/mol K): 27.499
Atomization energy at 0 K (kcal/mol): -1384.225868154
Atomization energy at 298.15 K (kcal/mol): -1391.060696182
Atomization enthalpy at 298.15 K (kcal/mol): -1398.171000661
Atomization free energy at 298.15 K (kcal/mol): -1294.407367439