Molecule SMILES: Cn1cc(c(=O)nc1)O
Rotational constants A, B, C (GHz): 3.32862, 1.41004, 0.99671
Dipole moment mu (Debye): 6.6819
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1122.2226
Zero-point vibrational energy (Hartree): 0.114572
Internal energy at 0 K (Hartree): -454.006984
Internal energy at 298.15 K (Hartree): -453.999341
Enthalpy at 298.15 K (Hartree): -453.998397
Free energy at 298.15 K (Hartree): -454.039289
Heat capacity at 298.15 K (cal/mol K): 28.487
Atomization energy at 0 K (kcal/mol): -1552.837536454
Atomization energy at 298.15 K (kcal/mol): -1561.372913872
Atomization enthalpy at 298.15 K (kcal/mol): -1569.66983787
Atomization free energy at 298.15 K (kcal/mol): -1449.724002556