Molecule SMILES: CC1(CO)OC1(C)CO
Rotational constants A, B, C (GHz): 2.51851, 1.16756, 0.92409
Dipole moment mu (Debye): 1.074
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1333.2387
Zero-point vibrational energy (Hartree): 0.179152
Internal energy at 0 K (Hartree): -461.340837
Internal energy at 298.15 K (Hartree): -461.330076
Enthalpy at 298.15 K (Hartree): -461.329132
Free energy at 298.15 K (Hartree): -461.376757
Heat capacity at 298.15 K (cal/mol K): 39.102
Atomization energy at 0 K (kcal/mol): -1922.1805487281
Atomization energy at 298.15 K (kcal/mol): -1934.091297057
Atomization enthalpy at 298.15 K (kcal/mol): -1945.946197085
Atomization free energy at 298.15 K (kcal/mol): -1781.582764715