Molecule SMILES: c1cc(oc1)CC=O
Rotational constants A, B, C (GHz): 6.09023, 1.18139, 1.09225
Dipole moment mu (Debye): 2.5002
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1049.5223
Zero-point vibrational energy (Hartree): 0.106848
Internal energy at 0 K (Hartree): -382.57717
Internal energy at 298.15 K (Hartree): -382.569956
Enthalpy at 298.15 K (Hartree): -382.569011
Free energy at 298.15 K (Hartree): -382.610145
Heat capacity at 298.15 K (cal/mol K): 25.332
Atomization energy at 0 K (kcal/mol): -1484.5243966781
Atomization energy at 298.15 K (kcal/mol): -1492.4410502221
Atomization enthalpy at 298.15 K (kcal/mol): -1500.144978215
Atomization free energy at 298.15 K (kcal/mol): -1391.5746260531