Molecule SMILES: Cc1c(=O)ccon1
Rotational constants A, B, C (GHz): 3.34167, 2.33867, 1.3875
Dipole moment mu (Debye): 1.8305
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 826.3351
Zero-point vibrational energy (Hartree): 0.095423
Internal energy at 0 K (Hartree): -398.602158
Internal energy at 298.15 K (Hartree): -398.59539
Enthalpy at 298.15 K (Hartree): -398.594445
Free energy at 298.15 K (Hartree): -398.633138
Heat capacity at 298.15 K (cal/mol K): 24.987
Atomization energy at 0 K (kcal/mol): -1351.600420226
Atomization energy at 298.15 K (kcal/mol): -1358.907762531
Atomization enthalpy at 298.15 K (kcal/mol): -1366.018694519
Atomization free energy at 298.15 K (kcal/mol): -1263.776143113