Molecule SMILES: c1c[nH]nc1CC(=O)N
Rotational constants A, B, C (GHz): 4.28147, 1.00957, 0.87932
Dipole moment mu (Debye): 5.4227
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1274.7587
Zero-point vibrational energy (Hartree): 0.126681
Internal energy at 0 K (Hartree): -434.127033
Internal energy at 298.15 K (Hartree): -434.11884
Enthalpy at 298.15 K (Hartree): -434.117895
Free energy at 298.15 K (Hartree): -434.16122
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1615.8984259
Atomization energy at 298.15 K (kcal/mol): -1624.977226112
Atomization enthalpy at 298.15 K (kcal/mol): -1633.866518606
Atomization free energy at 298.15 K (kcal/mol): -1507.2282998071