Molecule SMILES: O=C1OCC2COC1C2
Rotational constants A, B, C (GHz): 2.72681, 1.80097, 1.45442
Dipole moment mu (Debye): 5.1363
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 933.8427
Zero-point vibrational energy (Hartree): 0.138941
Internal energy at 0 K (Hartree): -459.003023
Internal energy at 298.15 K (Hartree): -458.996038
Enthalpy at 298.15 K (Hartree): -458.995094
Free energy at 298.15 K (Hartree): -459.034642
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1710.8844632301
Atomization energy at 298.15 K (kcal/mol): -1721.610474567
Atomization enthalpy at 298.15 K (kcal/mol): -1731.093390575
Atomization free energy at 298.15 K (kcal/mol): -1594.3296865521