Molecule SMILES: CC1OC2(COC2)C1=O
Rotational constants A, B, C (GHz): 3.12801, 1.2526, 1.0854
Dipole moment mu (Debye): 2.2097
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1154.4722
Zero-point vibrational energy (Hartree): 0.133841
Internal energy at 0 K (Hartree): -458.938158
Internal energy at 298.15 K (Hartree): -458.929562
Enthalpy at 298.15 K (Hartree): -458.928618
Free energy at 298.15 K (Hartree): -458.972023
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1670.1810919451
Atomization energy at 298.15 K (kcal/mol): -1679.896186283
Atomization enthalpy at 298.15 K (kcal/mol): -1689.379102291
Atomization free energy at 298.15 K (kcal/mol): -1555.035700481