Molecule SMILES: CCC(=O)C(CO)OC
Rotational constants A, B, C (GHz): 2.21114, 1.03909, 0.84258
Dipole moment mu (Debye): 3.1261
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1479.0846
Zero-point vibrational energy (Hartree): 0.178879
Internal energy at 0 K (Hartree): -461.367799
Internal energy at 298.15 K (Hartree): -461.356678
Enthalpy at 298.15 K (Hartree): -461.355734
Free energy at 298.15 K (Hartree): -461.405097
Heat capacity at 298.15 K (cal/mol K): 38.459
Atomization energy at 0 K (kcal/mol): -1939.0994463861
Atomization energy at 298.15 K (kcal/mol): -1950.7842914751
Atomization enthalpy at 298.15 K (kcal/mol): -1962.639191503
Atomization free energy at 298.15 K (kcal/mol): -1799.366369775