Molecule SMILES: Cc1ncc(o1)CC=O
Rotational constants A, B, C (GHz): 4.37545, 0.87852, 0.79066
Dipole moment mu (Debye): 2.3878
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1424.4921
Zero-point vibrational energy (Hartree): 0.122964
Internal energy at 0 K (Hartree): -437.937841
Internal energy at 298.15 K (Hartree): -437.929079
Enthalpy at 298.15 K (Hartree): -437.928134
Free energy at 298.15 K (Hartree): -437.972932
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1658.0538530111
Atomization energy at 298.15 K (kcal/mol): -1666.7762281111
Atomization enthalpy at 298.15 K (kcal/mol): -1675.665520605
Atomization free energy at 298.15 K (kcal/mol): -1550.3111852201