Molecule SMILES: CC(=O)c1ccon1
Rotational constants A, B, C (GHz): 4.98387, 1.59877, 1.21952
Dipole moment mu (Debye): 1.4877
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 918.6459
Zero-point vibrational energy (Hartree): 0.095108
Internal energy at 0 K (Hartree): -398.614748
Internal energy at 298.15 K (Hartree): -398.607676
Enthalpy at 298.15 K (Hartree): -398.606731
Free energy at 298.15 K (Hartree): -398.646709
Heat capacity at 298.15 K (cal/mol K): 24.87
Atomization energy at 0 K (kcal/mol): -1359.5007585361
Atomization energy at 298.15 K (kcal/mol): -1366.617338105
Atomization enthalpy at 298.15 K (kcal/mol): -1373.728270093
Atomization free energy at 298.15 K (kcal/mol): -1272.292067752