Molecule SMILES: CCC(=O)c1ccoc1
Rotational constants A, B, C (GHz): 4.48625, 0.96789, 0.80398
Dipole moment mu (Debye): 2.345
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1390.3017
Zero-point vibrational energy (Hartree): 0.135675
Internal energy at 0 K (Hartree): -421.880335
Internal energy at 298.15 K (Hartree): -421.871772
Enthalpy at 298.15 K (Hartree): -421.870828
Free energy at 298.15 K (Hartree): -421.914628
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1770.5724918011
Atomization energy at 298.15 K (kcal/mol): -1780.3089214451
Atomization enthalpy at 298.15 K (kcal/mol): -1789.791837453
Atomization free energy at 298.15 K (kcal/mol): -1655.951697861