Molecule SMILES: O=C1OC2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.45395, 1.35671, 1.22685
Dipole moment mu (Debye): 5.2905
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 996.2435
Zero-point vibrational energy (Hartree): 0.114277
Internal energy at 0 K (Hartree): -420.611634
Internal energy at 298.15 K (Hartree): -420.605201
Enthalpy at 298.15 K (Hartree): -420.604257
Free energy at 298.15 K (Hartree): -420.642474
Heat capacity at 298.15 K (cal/mol K): 25.766
Atomization energy at 0 K (kcal/mol): -1602.302815906
Atomization energy at 298.15 K (kcal/mol): -1611.5987342321
Atomization enthalpy at 298.15 K (kcal/mol): -1619.89565823
Atomization free energy at 298.15 K (kcal/mol): -1498.886195161