Molecule SMILES: c1c(con1)CC(=O)N
Rotational constants A, B, C (GHz): 4.5162, 0.90458, 0.8927
Dipole moment mu (Debye): 1.8363
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1287.9552
Zero-point vibrational energy (Hartree): 0.113009
Internal energy at 0 K (Hartree): -453.971171
Internal energy at 298.15 K (Hartree): -453.962836
Enthalpy at 298.15 K (Hartree): -453.961892
Free energy at 298.15 K (Hartree): -454.005939
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1530.3645566371
Atomization energy at 298.15 K (kcal/mol): -1538.465697827
Atomization enthalpy at 298.15 K (kcal/mol): -1546.762621825
Atomization free energy at 298.15 K (kcal/mol): -1428.796577406