Molecule SMILES: CCC(O)C(C)OC=O
Rotational constants A, B, C (GHz): 2.20125, 0.99333, 0.79537
Dipole moment mu (Debye): 3.2053
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1526.72
Zero-point vibrational energy (Hartree): 0.179227
Internal energy at 0 K (Hartree): -461.395034
Internal energy at 298.15 K (Hartree): -461.38419
Enthalpy at 298.15 K (Hartree): -461.383246
Free energy at 298.15 K (Hartree): -461.431883
Heat capacity at 298.15 K (cal/mol K): 38.177
Atomization energy at 0 K (kcal/mol): -1956.1896540011
Atomization energy at 298.15 K (kcal/mol): -1968.0483190831
Atomization enthalpy at 298.15 K (kcal/mol): -1979.903219111
Atomization free energy at 298.15 K (kcal/mol): -1816.1748258491