Molecule SMILES: CC1=CCCC1C1CO1
Rotational constants A, B, C (GHz): 2.49929, 1.33964, 0.95758
Dipole moment mu (Debye): 1.8046
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1277.4188
Zero-point vibrational energy (Hartree): 0.182644
Internal energy at 0 K (Hartree): -387.087936
Internal energy at 298.15 K (Hartree): -387.078976
Enthalpy at 298.15 K (Hartree): -387.078032
Free energy at 298.15 K (Hartree): -387.122132
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -2036.8346006451
Atomization energy at 298.15 K (kcal/mol): -2049.8767477011
Atomization enthalpy at 298.15 K (kcal/mol): -2061.731647729
Atomization free energy at 298.15 K (kcal/mol): -1895.6670384601