Molecule SMILES: CC(O)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.69233, 1.57534, 1.42255
Dipole moment mu (Debye): 1.0761
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1033.4069
Zero-point vibrational energy (Hartree): 0.173767
Internal energy at 0 K (Hartree): -386.130465
Internal energy at 298.15 K (Hartree): -386.120698
Enthalpy at 298.15 K (Hartree): -386.119754
Free energy at 298.15 K (Hartree): -386.164581
Heat capacity at 298.15 K (cal/mol K): 35.692
Atomization energy at 0 K (kcal/mol): -1830.6941290911
Atomization energy at 298.15 K (kcal/mol): -1842.340068622
Atomization enthalpy at 298.15 K (kcal/mol): -1853.602600154
Atomization free energy at 298.15 K (kcal/mol): -1698.347460919