Molecule SMILES: OC1CCC2=CCOC12
Rotational constants A, B, C (GHz): 2.77676, 1.65937, 1.29746
Dipole moment mu (Debye): 2.3982
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1029.785
Zero-point vibrational energy (Hartree): 0.16081
Internal energy at 0 K (Hartree): -423.029237
Internal energy at 298.15 K (Hartree): -423.021348
Enthalpy at 298.15 K (Hartree): -423.020404
Free energy at 298.15 K (Hartree): -423.061683
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1863.6672170051
Atomization energy at 298.15 K (kcal/mol): -1875.603693203
Atomization enthalpy at 298.15 K (kcal/mol): -1886.272601221
Atomization free energy at 298.15 K (kcal/mol): -1734.5164521701