Molecule SMILES: C1CC2=CCOCC2O1
Rotational constants A, B, C (GHz): 3.21218, 1.49819, 1.12093
Dipole moment mu (Debye): 2.2668
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1098.762
Zero-point vibrational energy (Hartree): 0.161818
Internal energy at 0 K (Hartree): -423.027292
Internal energy at 298.15 K (Hartree): -423.019684
Enthalpy at 298.15 K (Hartree): -423.01874
Free energy at 298.15 K (Hartree): -423.060255
Heat capacity at 298.15 K (cal/mol K): 29.048
Atomization energy at 0 K (kcal/mol): -1862.4467120001
Atomization energy at 298.15 K (kcal/mol): -1874.559518227
Atomization enthalpy at 298.15 K (kcal/mol): -1885.228426245
Atomization free energy at 298.15 K (kcal/mol): -1733.620369318