Molecule SMILES: CC1CC(CO)C1CO
Rotational constants A, B, C (GHz): 2.3287, 1.07916, 0.88795
Dipole moment mu (Debye): 2.4151
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1416.6846
Zero-point vibrational energy (Hartree): 0.204636
Internal energy at 0 K (Hartree): -425.402253
Internal energy at 298.15 K (Hartree): -425.391765
Enthalpy at 298.15 K (Hartree): -425.39082
Free energy at 298.15 K (Hartree): -425.437757
Heat capacity at 298.15 K (cal/mol K): 38.556
Atomization energy at 0 K (kcal/mol): -2097.052874321
Atomization energy at 298.15 K (kcal/mol): -2110.9126656041
Atomization enthalpy at 298.15 K (kcal/mol): -2123.9529301331
Atomization free energy at 298.15 K (kcal/mol): -1943.079108464