Molecule SMILES: COC(=O)COC1CC1
Rotational constants A, B, C (GHz): 4.17724, 0.84605, 0.76983
Dipole moment mu (Debye): 2.2775
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1524.2408
Zero-point vibrational energy (Hartree): 0.156889
Internal energy at 0 K (Hartree): -460.162841
Internal energy at 298.15 K (Hartree): -460.153026
Enthalpy at 298.15 K (Hartree): -460.152082
Free energy at 298.15 K (Hartree): -460.199089
Heat capacity at 298.15 K (cal/mol K): 34.147
Atomization energy at 0 K (kcal/mol): -1810.8290766781
Atomization energy at 298.15 K (kcal/mol): -1821.556343033
Atomization enthalpy at 298.15 K (kcal/mol): -1832.225251051
Atomization free energy at 298.15 K (kcal/mol): -1683.808077389