Molecule SMILES: CC(O)C1(C)OC1(C)C
Rotational constants A, B, C (GHz): 2.41237, 1.18689, 1.09082
Dipole moment mu (Debye): 0.9727
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1303.8616
Zero-point vibrational energy (Hartree): 0.201116
Internal energy at 0 K (Hartree): -425.421843
Internal energy at 298.15 K (Hartree): -425.410471
Enthalpy at 298.15 K (Hartree): -425.409527
Free energy at 298.15 K (Hartree): -425.45787
Heat capacity at 298.15 K (cal/mol K): 41.8
Atomization energy at 0 K (kcal/mol): -2109.3457756311
Atomization energy at 298.15 K (kcal/mol): -2122.6508489581
Atomization enthalpy at 298.15 K (kcal/mol): -2135.691740996
Atomization free energy at 298.15 K (kcal/mol): -1955.700196981