Molecule SMILES: OCC(O)CCOC=O
Rotational constants A, B, C (GHz): 5.8027, 0.5233, 0.50599
Dipole moment mu (Debye): 2.3951
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 2084.8612
Zero-point vibrational energy (Hartree): 0.156779
Internal energy at 0 K (Hartree): -497.310935
Internal energy at 298.15 K (Hartree): -497.30058
Enthalpy at 298.15 K (Hartree): -497.299635
Free energy at 298.15 K (Hartree): -497.348108
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -1767.0835417611
Atomization energy at 298.15 K (kcal/mol): -1777.4713257471
Atomization enthalpy at 298.15 K (kcal/mol): -1788.139606256
Atomization free energy at 298.15 K (kcal/mol): -1640.3869646251