Molecule SMILES: OC12COC(C=C1)C=C2
Rotational constants A, B, C (GHz): 2.79725, 1.7745, 1.74838
Dipole moment mu (Debye): 2.2454
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 881.3908
Zero-point vibrational energy (Hartree): 0.136878
Internal energy at 0 K (Hartree): -421.814082
Internal energy at 298.15 K (Hartree): -421.807077
Enthalpy at 298.15 K (Hartree): -421.806132
Free energy at 298.15 K (Hartree): -421.844762
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1728.998138024
Atomization energy at 298.15 K (kcal/mol): -1739.71222669
Atomization enthalpy at 298.15 K (kcal/mol): -1749.194515189
Atomization free energy at 298.15 K (kcal/mol): -1612.110154067