Molecule SMILES: COC1COC1C(C)=O
Rotational constants A, B, C (GHz): 2.16926, 1.43303, 1.0407
Dipole moment mu (Debye): 4.2854
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1222.4259
Zero-point vibrational energy (Hartree): 0.156098
Internal energy at 0 K (Hartree): -460.143642
Internal energy at 298.15 K (Hartree): -460.13375
Enthalpy at 298.15 K (Hartree): -460.132806
Free energy at 298.15 K (Hartree): -460.179417
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1798.7815313871
Atomization energy at 298.15 K (kcal/mol): -1809.460479549
Atomization enthalpy at 298.15 K (kcal/mol): -1820.129387567
Atomization free energy at 298.15 K (kcal/mol): -1671.463720341