Molecule SMILES: C1C2OCC3=CCCC123
Rotational constants A, B, C (GHz): 3.09979, 1.68419, 1.25516
Dipole moment mu (Debye): 1.4041
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1024.9797
Zero-point vibrational energy (Hartree): 0.161674
Internal energy at 0 K (Hartree): -385.882834
Internal energy at 298.15 K (Hartree): -385.875685
Enthalpy at 298.15 K (Hartree): -385.874741
Free energy at 298.15 K (Hartree): -385.914236
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1908.4738696411
Atomization energy at 298.15 K (kcal/mol): -1920.875330008
Atomization enthalpy at 298.15 K (kcal/mol): -1931.544238026
Atomization free energy at 298.15 K (kcal/mol): -1778.924009082