Molecule SMILES: CC(O)CCOC=O
Rotational constants A, B, C (GHz): 5.81246, 0.74664, 0.71339
Dipole moment mu (Debye): 4.0008
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1563.7283
Zero-point vibrational energy (Hartree): 0.151217
Internal energy at 0 K (Hartree): -422.100121
Internal energy at 298.15 K (Hartree): -422.090597
Enthalpy at 298.15 K (Hartree): -422.089653
Free energy at 298.15 K (Hartree): -422.135726
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1675.3197631461
Atomization energy at 298.15 K (kcal/mol): -1685.340454367
Atomization enthalpy at 298.15 K (kcal/mol): -1695.416993889
Atomization free energy at 298.15 K (kcal/mol): -1557.022393975