Molecule SMILES: C1CC2=CCOCC2=C1
Rotational constants A, B, C (GHz): 3.45486, 1.43187, 1.05479
Dipole moment mu (Debye): 1.4767
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1140.6685
Zero-point vibrational energy (Hartree): 0.162039
Internal energy at 0 K (Hartree): -385.915593
Internal energy at 298.15 K (Hartree): -385.908125
Enthalpy at 298.15 K (Hartree): -385.907181
Free energy at 298.15 K (Hartree): -385.947731
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1929.0304369721
Atomization energy at 298.15 K (kcal/mol): -1941.2317219681
Atomization enthalpy at 298.15 K (kcal/mol): -1951.900629986
Atomization free energy at 298.15 K (kcal/mol): -1799.942423037