Molecule SMILES: CC1OC1C1CO1
Rotational constants A, B, C (GHz): 4.98738, 2.18737, 1.84251
Dipole moment mu (Debye): 1.8796
Isotropic polarizability alpha (Bohr^3): 57.34
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 724.8937
Zero-point vibrational energy (Hartree): 0.124043
Internal energy at 0 K (Hartree): -345.608395
Internal energy at 298.15 K (Hartree): -345.601464
Enthalpy at 298.15 K (Hartree): -345.60052
Free energy at 298.15 K (Hartree): -345.6394
Heat capacity at 298.15 K (cal/mol K): 24.969
Atomization energy at 0 K (kcal/mol): -1407.623796237
Atomization energy at 298.15 K (kcal/mol): -1416.605960063
Atomization enthalpy at 298.15 K (kcal/mol): -1424.904139079
Atomization free energy at 298.15 K (kcal/mol): -1309.193989515