Molecule SMILES: C1OC2C=CCC3C1C23
Rotational constants A, B, C (GHz): 2.57069, 2.07526, 1.56312
Dipole moment mu (Debye): 1.7746
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 919.7451
Zero-point vibrational energy (Hartree): 0.16344
Internal energy at 0 K (Hartree): -385.888805
Internal energy at 298.15 K (Hartree): -385.882184
Enthalpy at 298.15 K (Hartree): -385.88124
Free energy at 298.15 K (Hartree): -385.919619
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1912.22072588
Atomization energy at 298.15 K (kcal/mol): -1924.953510999
Atomization enthalpy at 298.15 K (kcal/mol): -1935.622419017
Atomization free energy at 298.15 K (kcal/mol): -1782.3018900291