Molecule SMILES: OC1C(=O)COC11CC1
Rotational constants A, B, C (GHz): 2.65909, 1.62871, 1.1687
Dipole moment mu (Debye): 0.9837
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1047.6535
Zero-point vibrational energy (Hartree): 0.134731
Internal energy at 0 K (Hartree): -458.959887
Internal energy at 298.15 K (Hartree): -458.951779
Enthalpy at 298.15 K (Hartree): -458.950835
Free energy at 298.15 K (Hartree): -458.992489
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1683.816235006
Atomization energy at 298.15 K (kcal/mol): -1693.837553736
Atomization enthalpy at 298.15 K (kcal/mol): -1703.320469744
Atomization free energy at 298.15 K (kcal/mol): -1567.878299675