Molecule SMILES: O=CCOC1CC1C=O
Rotational constants A, B, C (GHz): 3.70381, 0.7131, 0.63134
Dipole moment mu (Debye): 3.2408
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1690.7621
Zero-point vibrational energy (Hartree): 0.131824
Internal energy at 0 K (Hartree): -458.947199
Internal energy at 298.15 K (Hartree): -458.937611
Enthalpy at 298.15 K (Hartree): -458.936666
Free energy at 298.15 K (Hartree): -458.983609
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1675.8544008141
Atomization energy at 298.15 K (kcal/mol): -1684.947006224
Atomization enthalpy at 298.15 K (kcal/mol): -1694.429294723
Atomization free energy at 298.15 K (kcal/mol): -1562.306019755