Molecule SMILES: CC(=O)c1conc1N
Rotational constants A, B, C (GHz): 2.77341, 1.5007, 0.9807
Dipole moment mu (Debye): 2.326
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1131.3733
Zero-point vibrational energy (Hartree): 0.112324
Internal energy at 0 K (Hartree): -453.96957
Internal energy at 298.15 K (Hartree): -453.961238
Enthalpy at 298.15 K (Hartree): -453.960294
Free energy at 298.15 K (Hartree): -454.002764
Heat capacity at 298.15 K (cal/mol K): 30.555
Atomization energy at 0 K (kcal/mol): -1529.3599147281
Atomization energy at 298.15 K (kcal/mol): -1537.462938445
Atomization enthalpy at 298.15 K (kcal/mol): -1545.759862443
Atomization free energy at 298.15 K (kcal/mol): -1426.804236331