Molecule SMILES: O=C1OCOC1C1CC1
Rotational constants A, B, C (GHz): 2.91437, 1.35644, 1.0043
Dipole moment mu (Debye): 2.7632
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1166.7995
Zero-point vibrational energy (Hartree): 0.136441
Internal energy at 0 K (Hartree): -458.982624
Internal energy at 298.15 K (Hartree): -458.974543
Enthalpy at 298.15 K (Hartree): -458.973599
Free energy at 298.15 K (Hartree): -459.016349
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1698.083907139
Atomization energy at 298.15 K (kcal/mol): -1708.1221686121
Atomization enthalpy at 298.15 K (kcal/mol): -1717.60508462
Atomization free energy at 298.15 K (kcal/mol): -1582.8506644151