Molecule SMILES: CC1C=CCOCC=C1
Rotational constants A, B, C (GHz): 1.99844, 1.771, 1.2774
Dipole moment mu (Debye): 1.0156
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1115.8721
Zero-point vibrational energy (Hartree): 0.183695
Internal energy at 0 K (Hartree): -387.078368
Internal energy at 298.15 K (Hartree): -387.069654
Enthalpy at 298.15 K (Hartree): -387.068709
Free energy at 298.15 K (Hartree): -387.112257
Heat capacity at 298.15 K (cal/mol K): 33.482
Atomization energy at 0 K (kcal/mol): -2030.8305945331
Atomization energy at 298.15 K (kcal/mol): -2044.0271088031
Atomization enthalpy at 298.15 K (kcal/mol): -2055.881381322
Atomization free energy at 298.15 K (kcal/mol): -1889.4703870851