Molecule SMILES: O=C1COC2CC2OC1
Rotational constants A, B, C (GHz): 3.18399, 1.4698, 1.10921
Dipole moment mu (Debye): 2.128
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1070.8854
Zero-point vibrational energy (Hartree): 0.13575
Internal energy at 0 K (Hartree): -458.941609
Internal energy at 298.15 K (Hartree): -458.933959
Enthalpy at 298.15 K (Hartree): -458.933015
Free energy at 298.15 K (Hartree): -458.974461
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1672.3466255041
Atomization energy at 298.15 K (kcal/mol): -1682.6553433561
Atomization enthalpy at 298.15 K (kcal/mol): -1692.138259364
Atomization free energy at 298.15 K (kcal/mol): -1556.5655674231