Molecule SMILES: Cn1cc(cn1)CC=O
Rotational constants A, B, C (GHz): 4.14301, 0.88657, 0.77609
Dipole moment mu (Debye): 2.1498
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1446.9371
Zero-point vibrational energy (Hartree): 0.135832
Internal energy at 0 K (Hartree): -418.03792
Internal energy at 298.15 K (Hartree): -418.028934
Enthalpy at 298.15 K (Hartree): -418.027989
Free energy at 298.15 K (Hartree): -418.074259
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1708.583387727
Atomization energy at 298.15 K (kcal/mol): -1718.0537535551
Atomization enthalpy at 298.15 K (kcal/mol): -1727.536042054
Atomization free energy at 298.15 K (kcal/mol): -1594.886287035