Molecule SMILES: CC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 5.07771, 2.06172, 1.84398
Dipole moment mu (Debye): 0.3845
Isotropic polarizability alpha (Bohr^3): 56.86
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3414
Electronic spatial extent r2 (Bohr^2): 729.8689
Zero-point vibrational energy (Hartree): 0.123674
Internal energy at 0 K (Hartree): -345.608658
Internal energy at 298.15 K (Hartree): -345.601692
Enthalpy at 298.15 K (Hartree): -345.600748
Free energy at 298.15 K (Hartree): -345.639601
Heat capacity at 298.15 K (cal/mol K): 25.461
Atomization energy at 0 K (kcal/mol): -1407.788831104
Atomization energy at 298.15 K (kcal/mol): -1416.749032115
Atomization enthalpy at 298.15 K (kcal/mol): -1425.047211131
Atomization free energy at 298.15 K (kcal/mol): -1309.3201188241