Molecule SMILES: CC1C(O)CC1C1CO1
Rotational constants A, B, C (GHz): 2.33147, 1.43565, 1.32927
Dipole moment mu (Debye): 3.2789
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1114.2524
Zero-point vibrational energy (Hartree): 0.18247
Internal energy at 0 K (Hartree): -424.193473
Internal energy at 298.15 K (Hartree): -424.184668
Enthalpy at 298.15 K (Hartree): -424.183724
Free energy at 298.15 K (Hartree): -424.226666
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1966.3841652151
Atomization energy at 298.15 K (kcal/mol): -1979.522948657
Atomization enthalpy at 298.15 K (kcal/mol): -1991.377848685
Atomization free energy at 298.15 K (kcal/mol): -1824.3311878311