Molecule SMILES: OCC12CC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.26994, 1.4326, 1.32009
Dipole moment mu (Debye): 1.3419
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1038.4181
Zero-point vibrational energy (Hartree): 0.160716
Internal energy at 0 K (Hartree): -385.870974
Internal energy at 298.15 K (Hartree): -385.863437
Enthalpy at 298.15 K (Hartree): -385.862493
Free energy at 298.15 K (Hartree): -385.902677
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1901.031612901
Atomization energy at 298.15 K (kcal/mol): -1913.189599776
Atomization enthalpy at 298.15 K (kcal/mol): -1923.858507794
Atomization free energy at 298.15 K (kcal/mol): -1771.670632551