Molecule SMILES: CC(=O)Nc1ccno1
Rotational constants A, B, C (GHz): 5.06506, 1.01051, 0.8469
Dipole moment mu (Debye): 6.1896
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1300.9901
Zero-point vibrational energy (Hartree): 0.112104
Internal energy at 0 K (Hartree): -453.96852
Internal energy at 298.15 K (Hartree): -453.960064
Enthalpy at 298.15 K (Hartree): -453.95912
Free energy at 298.15 K (Hartree): -454.003759
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1528.7010302781
Atomization energy at 298.15 K (kcal/mol): -1536.726242879
Atomization enthalpy at 298.15 K (kcal/mol): -1545.023166877
Atomization free energy at 298.15 K (kcal/mol): -1427.428607786