Molecule SMILES: CC1(O)CC1C1CO1
Rotational constants A, B, C (GHz): 4.34428, 1.39285, 1.25528
Dipole moment mu (Debye): 0.8038
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1011.805
Zero-point vibrational energy (Hartree): 0.151962
Internal energy at 0 K (Hartree): -384.901565
Internal energy at 298.15 K (Hartree): -384.893235
Enthalpy at 298.15 K (Hartree): -384.892291
Free energy at 298.15 K (Hartree): -384.934026
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1687.3999389051
Atomization energy at 298.15 K (kcal/mol): -1698.170503381
Atomization enthalpy at 298.15 K (kcal/mol): -1708.247042903
Atomization free energy at 298.15 K (kcal/mol): -1567.38570511