Molecule SMILES: CC1(C)OCOC1C=O
Rotational constants A, B, C (GHz): 2.37202, 1.60628, 1.28845
Dipole moment mu (Debye): 3.085
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1065.62
Zero-point vibrational energy (Hartree): 0.156735
Internal energy at 0 K (Hartree): -460.173364
Internal energy at 298.15 K (Hartree): -460.16405
Enthalpy at 298.15 K (Hartree): -460.163106
Free energy at 298.15 K (Hartree): -460.207557
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -1817.4323538851
Atomization energy at 298.15 K (kcal/mol): -1828.474002249
Atomization enthalpy at 298.15 K (kcal/mol): -1839.142910267
Atomization free energy at 298.15 K (kcal/mol): -1689.121823601