Molecule SMILES: Cc1c(onn1)C(=O)C
Rotational constants A, B, C (GHz): 2.67088, 1.5387, 0.98818
Dipole moment mu (Debye): 1.5047
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1136.4718
Zero-point vibrational energy (Hartree): 0.110145
Internal energy at 0 K (Hartree): -453.953956
Internal energy at 298.15 K (Hartree): -453.945212
Enthalpy at 298.15 K (Hartree): -453.944268
Free energy at 298.15 K (Hartree): -453.988216
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1519.5619892021
Atomization energy at 298.15 K (kcal/mol): -1527.4064792111
Atomization enthalpy at 298.15 K (kcal/mol): -1535.7034032091
Atomization free energy at 298.15 K (kcal/mol): -1417.6752353991