Molecule SMILES: Cc1cc(n(c1)C=O)C
Rotational constants A, B, C (GHz): 2.4316, 1.38606, 0.89261
Dipole moment mu (Debye): 2.8695
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1292.1669
Zero-point vibrational energy (Hartree): 0.147439
Internal energy at 0 K (Hartree): -402.020936
Internal energy at 298.15 K (Hartree): -402.012043
Enthalpy at 298.15 K (Hartree): -402.011099
Free energy at 298.15 K (Hartree): -402.05445
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1846.529946215
Atomization energy at 298.15 K (kcal/mol): -1856.9478506331
Atomization enthalpy at 298.15 K (kcal/mol): -1867.023762646
Atomization free energy at 298.15 K (kcal/mol): -1724.682758631