Molecule SMILES: OC1CC2=CCOCC12
Rotational constants A, B, C (GHz): 3.0306, 1.43189, 1.15527
Dipole moment mu (Debye): 2.5514
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1099.2924
Zero-point vibrational energy (Hartree): 0.160555
Internal energy at 0 K (Hartree): -423.003553
Internal energy at 298.15 K (Hartree): -422.9957
Enthalpy at 298.15 K (Hartree): -422.994756
Free energy at 298.15 K (Hartree): -423.035735
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1847.5502758491
Atomization energy at 298.15 K (kcal/mol): -1859.5093423711
Atomization enthalpy at 298.15 K (kcal/mol): -1870.178250389
Atomization free energy at 298.15 K (kcal/mol): -1718.233848638