Molecule SMILES: O=CCCC1CCO1
Rotational constants A, B, C (GHz): 7.18396, 0.83114, 0.79361
Dipole moment mu (Debye): 3.6246
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1412.673
Zero-point vibrational energy (Hartree): 0.15252
Internal energy at 0 K (Hartree): -384.931555
Internal energy at 298.15 K (Hartree): -384.922988
Enthalpy at 298.15 K (Hartree): -384.922044
Free energy at 298.15 K (Hartree): -384.966235
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1706.2189338151
Atomization energy at 298.15 K (kcal/mol): -1716.8407786581
Atomization enthalpy at 298.15 K (kcal/mol): -1726.91731818
Atomization free energy at 298.15 K (kcal/mol): -1587.5971424911