Molecule SMILES: CC1COCC1CO
Rotational constants A, B, C (GHz): 2.69034, 1.79385, 1.25728
Dipole moment mu (Debye): 2.0885
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1024.5822
Zero-point vibrational energy (Hartree): 0.177652
Internal energy at 0 K (Hartree): -386.139304
Internal energy at 298.15 K (Hartree): -386.13063
Enthalpy at 298.15 K (Hartree): -386.129686
Free energy at 298.15 K (Hartree): -386.172746
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1836.240681142
Atomization energy at 298.15 K (kcal/mol): -1848.57248801
Atomization enthalpy at 298.15 K (kcal/mol): -1859.835019542
Atomization free energy at 298.15 K (kcal/mol): -1703.471071904