Molecule SMILES: O=C1CCC2OCOC12
Rotational constants A, B, C (GHz): 2.50457, 1.87076, 1.30728
Dipole moment mu (Debye): 2.599
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 975.1569
Zero-point vibrational energy (Hartree): 0.137215
Internal energy at 0 K (Hartree): -458.98767
Internal energy at 298.15 K (Hartree): -458.980098
Enthalpy at 298.15 K (Hartree): -458.979154
Free energy at 298.15 K (Hartree): -459.021401
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1701.2503175531
Atomization energy at 298.15 K (kcal/mol): -1711.607981107
Atomization enthalpy at 298.15 K (kcal/mol): -1721.090897115
Atomization free energy at 298.15 K (kcal/mol): -1586.020839883