Molecule SMILES: OCC1CC=C2COC12
Rotational constants A, B, C (GHz): 2.92505, 1.3579, 1.09005
Dipole moment mu (Debye): 1.1645
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1141.9368
Zero-point vibrational energy (Hartree): 0.160049
Internal energy at 0 K (Hartree): -422.981937
Internal energy at 298.15 K (Hartree): -422.973756
Enthalpy at 298.15 K (Hartree): -422.972812
Free energy at 298.15 K (Hartree): -423.014748
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1833.9860413051
Atomization energy at 298.15 K (kcal/mol): -1845.739284875
Atomization enthalpy at 298.15 K (kcal/mol): -1856.408192893
Atomization free energy at 298.15 K (kcal/mol): -1705.064317255