Molecule SMILES: CC(O)C12CC1CC2O
Rotational constants A, B, C (GHz): 2.48552, 1.38919, 1.06438
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1203.7806
Zero-point vibrational energy (Hartree): 0.181116
Internal energy at 0 K (Hartree): -424.194774
Internal energy at 298.15 K (Hartree): -424.185199
Enthalpy at 298.15 K (Hartree): -424.184255
Free energy at 298.15 K (Hartree): -424.228956
Heat capacity at 298.15 K (cal/mol K): 36.466
Atomization energy at 0 K (kcal/mol): -1967.2005544241
Atomization energy at 298.15 K (kcal/mol): -1979.856155936
Atomization enthalpy at 298.15 K (kcal/mol): -1991.711055964
Atomization free energy at 298.15 K (kcal/mol): -1825.768183441