Molecule SMILES: CC(=O)c1ccccn1
Rotational constants A, B, C (GHz): 3.75153, 1.26824, 0.95333
Dipole moment mu (Debye): 2.954
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1183.8054
Zero-point vibrational energy (Hartree): 0.125696
Internal energy at 0 K (Hartree): -400.834994
Internal energy at 298.15 K (Hartree): -400.82724
Enthalpy at 298.15 K (Hartree): -400.826296
Free energy at 298.15 K (Hartree): -400.867744
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1730.192287651
Atomization energy at 298.15 K (kcal/mol): -1739.547819332
Atomization enthalpy at 298.15 K (kcal/mol): -1748.437739335
Atomization free energy at 298.15 K (kcal/mol): -1621.236644963