Molecule SMILES: CC1(C)COC(=O)C1O
Rotational constants A, B, C (GHz): 2.41392, 1.56412, 1.21437
Dipole moment mu (Debye): 3.3185
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1088.5729
Zero-point vibrational energy (Hartree): 0.158349
Internal energy at 0 K (Hartree): -460.214741
Internal energy at 298.15 K (Hartree): -460.205735
Enthalpy at 298.15 K (Hartree): -460.204791
Free energy at 298.15 K (Hartree): -460.247896
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -1843.3967937781
Atomization energy at 298.15 K (kcal/mol): -1854.631714914
Atomization enthalpy at 298.15 K (kcal/mol): -1865.3006229321
Atomization free energy at 298.15 K (kcal/mol): -1714.4349091521