Molecule SMILES: Cc1cc(=O)n(nc1)C
Rotational constants A, B, C (GHz): 3.29665, 1.36297, 0.97596
Dipole moment mu (Debye): 3.1673
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1191.7721
Zero-point vibrational energy (Hartree): 0.136496
Internal energy at 0 K (Hartree): -418.059044
Internal energy at 298.15 K (Hartree): -418.050531
Enthalpy at 298.15 K (Hartree): -418.049587
Free energy at 298.15 K (Hartree): -418.092404
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1721.838887843
Atomization energy at 298.15 K (kcal/mol): -1731.606065428
Atomization enthalpy at 298.15 K (kcal/mol): -1741.088981436
Atomization free energy at 298.15 K (kcal/mol): -1606.27243784