Molecule SMILES: c1cc([nH]c1N)NC=O
Rotational constants A, B, C (GHz): 3.37725, 1.18972, 0.88202
Dipole moment mu (Debye): 2.2648
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1248.386
Zero-point vibrational energy (Hartree): 0.126347
Internal energy at 0 K (Hartree): -434.125331
Internal energy at 298.15 K (Hartree): -434.116961
Enthalpy at 298.15 K (Hartree): -434.116017
Free energy at 298.15 K (Hartree): -434.158456
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1614.830405582
Atomization energy at 298.15 K (kcal/mol): -1623.7981367011
Atomization enthalpy at 298.15 K (kcal/mol): -1632.688056704
Atomization free energy at 298.15 K (kcal/mol): -1505.493864931