Molecule SMILES: CC(CCO)C(C)=O
Rotational constants A, B, C (GHz): 3.77075, 0.9791, 0.89558
Dipole moment mu (Debye): 3.7203
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1357.8547
Zero-point vibrational energy (Hartree): 0.17367
Internal energy at 0 K (Hartree): -386.159855
Internal energy at 298.15 K (Hartree): -386.149455
Enthalpy at 298.15 K (Hartree): -386.14851
Free energy at 298.15 K (Hartree): -386.196457
Heat capacity at 298.15 K (cal/mol K): 35.613
Atomization energy at 0 K (kcal/mol): -1849.1366186011
Atomization energy at 298.15 K (kcal/mol): -1860.385344935
Atomization enthalpy at 298.15 K (kcal/mol): -1871.647248958
Atomization free energy at 298.15 K (kcal/mol): -1718.3499378031