Molecule SMILES: OC1C=CCOC11CC1
Rotational constants A, B, C (GHz): 2.27647, 1.80669, 1.2988
Dipole moment mu (Debye): 1.8505
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1040.9388
Zero-point vibrational energy (Hartree): 0.159772
Internal energy at 0 K (Hartree): -423.010829
Internal energy at 298.15 K (Hartree): -423.002729
Enthalpy at 298.15 K (Hartree): -423.001785
Free energy at 298.15 K (Hartree): -423.04319
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1852.1160313331
Atomization energy at 298.15 K (kcal/mol): -1863.9201031321
Atomization enthalpy at 298.15 K (kcal/mol): -1874.58901115
Atomization free energy at 298.15 K (kcal/mol): -1722.9119282331