Molecule SMILES: CC1OC2C=CCC2=C1
Rotational constants A, B, C (GHz): 3.70123, 1.31678, 1.11181
Dipole moment mu (Debye): 1.5636
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1143.3427
Zero-point vibrational energy (Hartree): 0.16043
Internal energy at 0 K (Hartree): -385.900372
Internal energy at 298.15 K (Hartree): -385.892723
Enthalpy at 298.15 K (Hartree): -385.891778
Free energy at 298.15 K (Hartree): -385.932476
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1919.4791224831
Atomization energy at 298.15 K (kcal/mol): -1931.56682835
Atomization enthalpy at 298.15 K (kcal/mol): -1942.235108859
Atomization free energy at 298.15 K (kcal/mol): -1790.369773242