Molecule SMILES: O=CCOC12CC1OC2
Rotational constants A, B, C (GHz): 5.5734, 0.752, 0.71935
Dipole moment mu (Debye): 1.108
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1528.7894
Zero-point vibrational energy (Hartree): 0.132766
Internal energy at 0 K (Hartree): -458.899675
Internal energy at 298.15 K (Hartree): -458.890899
Enthalpy at 298.15 K (Hartree): -458.889954
Free energy at 298.15 K (Hartree): -458.934752
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1646.0326630981
Atomization energy at 298.15 K (kcal/mol): -1655.634805816
Atomization enthalpy at 298.15 K (kcal/mol): -1665.117094315
Atomization free energy at 298.15 K (kcal/mol): -1531.647812542