Molecule SMILES: OCC12CC1OCC2=O
Rotational constants A, B, C (GHz): 2.74548, 1.5466, 1.13193
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1066.9365
Zero-point vibrational energy (Hartree): 0.135857
Internal energy at 0 K (Hartree): -458.95999
Internal energy at 298.15 K (Hartree): -458.951927
Enthalpy at 298.15 K (Hartree): -458.950983
Free energy at 298.15 K (Hartree): -458.992744
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1683.8808684331
Atomization energy at 298.15 K (kcal/mol): -1693.9304250681
Atomization enthalpy at 298.15 K (kcal/mol): -1703.4133410761
Atomization free energy at 298.15 K (kcal/mol): -1568.0383144701