Molecule SMILES: CC1COCCC1CO
Rotational constants A, B, C (GHz): 2.48406, 1.21749, 0.94958
Dipole moment mu (Debye): 1.9887
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1322.0304
Zero-point vibrational energy (Hartree): 0.206818
Internal energy at 0 K (Hartree): -425.432764
Internal energy at 298.15 K (Hartree): -425.423331
Enthalpy at 298.15 K (Hartree): -425.422387
Free energy at 298.15 K (Hartree): -425.466644
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -2116.1988014201
Atomization energy at 298.15 K (kcal/mol): -2130.7206146981
Atomization enthalpy at 298.15 K (kcal/mol): -2143.761506736
Atomization free energy at 298.15 K (kcal/mol): -1961.205960947