Molecule SMILES: CC(=O)Cc1ccon1
Rotational constants A, B, C (GHz): 3.65738, 1.03906, 0.93394
Dipole moment mu (Debye): 0.4676
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1256.6217
Zero-point vibrational energy (Hartree): 0.123257
Internal energy at 0 K (Hartree): -437.90281
Internal energy at 298.15 K (Hartree): -437.89432
Enthalpy at 298.15 K (Hartree): -437.893376
Free energy at 298.15 K (Hartree): -437.938068
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1636.071585232
Atomization energy at 298.15 K (kcal/mol): -1644.96464278
Atomization enthalpy at 298.15 K (kcal/mol): -1653.854562783
Atomization free energy at 298.15 K (kcal/mol): -1528.433711444