Molecule SMILES: CC1(C)OC2C1OC2=O
Rotational constants A, B, C (GHz): 3.54153, 1.30291, 1.22736
Dipole moment mu (Debye): 4.224
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1067.8035
Zero-point vibrational energy (Hartree): 0.134332
Internal energy at 0 K (Hartree): -458.968789
Internal energy at 298.15 K (Hartree): -458.960592
Enthalpy at 298.15 K (Hartree): -458.959648
Free energy at 298.15 K (Hartree): -459.001369
Heat capacity at 298.15 K (cal/mol K): 30.992
Atomization energy at 0 K (kcal/mol): -1689.4023201241
Atomization energy at 298.15 K (kcal/mol): -1699.3677905531
Atomization enthalpy at 298.15 K (kcal/mol): -1708.8507065611
Atomization free energy at 298.15 K (kcal/mol): -1573.450579595