Molecule SMILES: CCC(OC)C(C)=O
Rotational constants A, B, C (GHz): 2.30405, 1.70997, 1.10482
Dipole moment mu (Debye): 2.7313
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1149.0541
Zero-point vibrational energy (Hartree): 0.173344
Internal energy at 0 K (Hartree): -386.154489
Internal energy at 298.15 K (Hartree): -386.144267
Enthalpy at 298.15 K (Hartree): -386.143322
Free energy at 298.15 K (Hartree): -386.190021
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -1845.7694053071
Atomization energy at 298.15 K (kcal/mol): -1857.129828243
Atomization enthalpy at 298.15 K (kcal/mol): -1868.391732266
Atomization free energy at 298.15 K (kcal/mol): -1714.311289879