Molecule SMILES: CC1OC2C1OCC2O
Rotational constants A, B, C (GHz): 3.29743, 1.38246, 1.20131
Dipole moment mu (Debye): 1.0265
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1084.6188
Zero-point vibrational energy (Hartree): 0.159346
Internal energy at 0 K (Hartree): -460.147447
Internal energy at 298.15 K (Hartree): -460.139072
Enthalpy at 298.15 K (Hartree): -460.138128
Free energy at 298.15 K (Hartree): -460.180317
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1801.1692031321
Atomization energy at 298.15 K (kcal/mol): -1812.8000824471
Atomization enthalpy at 298.15 K (kcal/mol): -1823.468990465
Atomization free energy at 298.15 K (kcal/mol): -1672.028478441