Molecule SMILES: CCC(=O)C1=CCOC1
Rotational constants A, B, C (GHz): 4.08812, 0.92807, 0.77078
Dipole moment mu (Debye): 1.1091
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1477.7837
Zero-point vibrational energy (Hartree): 0.157849
Internal energy at 0 K (Hartree): -423.051755
Internal energy at 298.15 K (Hartree): -423.042393
Enthalpy at 298.15 K (Hartree): -423.041448
Free energy at 298.15 K (Hartree): -423.087035
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1877.7974646671
Atomization energy at 298.15 K (kcal/mol): -1888.809620108
Atomization enthalpy at 298.15 K (kcal/mol): -1899.477900617
Atomization free energy at 298.15 K (kcal/mol): -1750.425060338