Molecule SMILES: Cc1cc(=O)ccnc1
Rotational constants A, B, C (GHz): 2.35472, 1.64385, 0.97387
Dipole moment mu (Debye): 3.1604
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1162.3018
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -400.786721
Internal energy at 298.15 K (Hartree): -400.778728
Enthalpy at 298.15 K (Hartree): -400.777784
Free energy at 298.15 K (Hartree): -400.820105
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1699.9005456941
Atomization energy at 298.15 K (kcal/mol): -1709.106102724
Atomization enthalpy at 298.15 K (kcal/mol): -1717.996022727
Atomization free energy at 298.15 K (kcal/mol): -1591.342743712