Molecule SMILES: CC1(C)OC1COC=O
Rotational constants A, B, C (GHz): 3.99386, 0.77711, 0.75585
Dipole moment mu (Debye): 5.4419
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1566.7176
Zero-point vibrational energy (Hartree): 0.155632
Internal energy at 0 K (Hartree): -460.171909
Internal energy at 298.15 K (Hartree): -460.161813
Enthalpy at 298.15 K (Hartree): -460.160869
Free energy at 298.15 K (Hartree): -460.207947
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -1816.5193282901
Atomization energy at 298.15 K (kcal/mol): -1827.070264616
Atomization enthalpy at 298.15 K (kcal/mol): -1837.739172634
Atomization free energy at 298.15 K (kcal/mol): -1689.3665521111