Molecule SMILES: OC12CC3COC1C23O
Rotational constants A, B, C (GHz): 2.42528, 1.75515, 1.50147
Dipole moment mu (Debye): 1.1765
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 950.6683
Zero-point vibrational energy (Hartree): 0.135728
Internal energy at 0 K (Hartree): -458.914815
Internal energy at 298.15 K (Hartree): -458.907052
Enthalpy at 298.15 K (Hartree): -458.906108
Free energy at 298.15 K (Hartree): -458.946539
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1655.5331493581
Atomization energy at 298.15 K (kcal/mol): -1665.770958693
Atomization enthalpy at 298.15 K (kcal/mol): -1675.253874701
Atomization free energy at 298.15 K (kcal/mol): -1539.044261125