Molecule SMILES: CC1OCC2(O)CC2O1
Rotational constants A, B, C (GHz): 3.3838, 1.30487, 1.11735
Dipole moment mu (Debye): 1.4883
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1137.6259
Zero-point vibrational energy (Hartree): 0.158522
Internal energy at 0 K (Hartree): -460.147536
Internal energy at 298.15 K (Hartree): -460.139098
Enthalpy at 298.15 K (Hartree): -460.138153
Free energy at 298.15 K (Hartree): -460.180115
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1801.2250514331
Atomization energy at 298.15 K (kcal/mol): -1812.816397681
Atomization enthalpy at 298.15 K (kcal/mol): -1823.48467819
Atomization free energy at 298.15 K (kcal/mol): -1671.9017216231