Molecule SMILES: C1OC11CCC=CCC1
Rotational constants A, B, C (GHz): 2.79364, 1.4559, 1.11351
Dipole moment mu (Debye): 1.5785
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1152.4874
Zero-point vibrational energy (Hartree): 0.18445
Internal energy at 0 K (Hartree): -387.08639
Internal energy at 298.15 K (Hartree): -387.078265
Enthalpy at 298.15 K (Hartree): -387.077321
Free energy at 298.15 K (Hartree): -387.118978
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -2035.864471731
Atomization energy at 298.15 K (kcal/mol): -2049.4305888021
Atomization enthalpy at 298.15 K (kcal/mol): -2061.28548883
Atomization free energy at 298.15 K (kcal/mol): -1893.687875074