Molecule SMILES: c1c(onn1)CC(=O)N
Rotational constants A, B, C (GHz): 4.95518, 0.9674, 0.82466
Dipole moment mu (Debye): 6.248
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1288.272
Zero-point vibrational energy (Hartree): 0.100198
Internal energy at 0 K (Hartree): -470.017056
Internal energy at 298.15 K (Hartree): -470.008668
Enthalpy at 298.15 K (Hartree): -470.007724
Free energy at 298.15 K (Hartree): -470.051926
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1410.5536357581
Atomization energy at 298.15 K (kcal/mol): -1417.732338718
Atomization enthalpy at 298.15 K (kcal/mol): -1425.436266711
Atomization free energy at 298.15 K (kcal/mol): -1315.427036412