Molecule SMILES: COC1C2OC2(C)C1=O
Rotational constants A, B, C (GHz): 3.20813, 1.27712, 1.01359
Dipole moment mu (Debye): 2.6259
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1193.3247
Zero-point vibrational energy (Hartree): 0.132593
Internal energy at 0 K (Hartree): -458.923192
Internal energy at 298.15 K (Hartree): -458.914012
Enthalpy at 298.15 K (Hartree): -458.913068
Free energy at 298.15 K (Hartree): -458.957473
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1660.789792251
Atomization energy at 298.15 K (kcal/mol): -1670.138421333
Atomization enthalpy at 298.15 K (kcal/mol): -1679.621337341
Atomization free energy at 298.15 K (kcal/mol): -1545.905444531