Molecule SMILES: CC(=O)c1cccn1C
Rotational constants A, B, C (GHz): 2.68558, 1.54717, 0.99373
Dipole moment mu (Debye): 2.0022
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1174.0937
Zero-point vibrational energy (Hartree): 0.147977
Internal energy at 0 K (Hartree): -402.016532
Internal energy at 298.15 K (Hartree): -402.007711
Enthalpy at 298.15 K (Hartree): -402.006766
Free energy at 298.15 K (Hartree): -402.050272
Heat capacity at 298.15 K (cal/mol K): 32.238
Atomization energy at 0 K (kcal/mol): -1843.766396579
Atomization energy at 298.15 K (kcal/mol): -1854.229481645
Atomization enthalpy at 298.15 K (kcal/mol): -1864.304766149
Atomization free energy at 298.15 K (kcal/mol): -1722.061026029