Molecule SMILES: CC(O)C1=NC=CC=C1
Rotational constants A, B, C (GHz): 3.51368, 1.21343, 0.9776
Dipole moment mu (Debye): 3.5137
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1218.1686
Zero-point vibrational energy (Hartree): 0.149385
Internal energy at 0 K (Hartree): -402.014757
Internal energy at 298.15 K (Hartree): -402.006705
Enthalpy at 298.15 K (Hartree): -402.00576
Free energy at 298.15 K (Hartree): -402.047828
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1842.652568104
Atomization energy at 298.15 K (kcal/mol): -1853.598207591
Atomization enthalpy at 298.15 K (kcal/mol): -1863.673492095
Atomization free energy at 298.15 K (kcal/mol): -1720.527394033