Molecule SMILES: OCC1CC11COC1=O
Rotational constants A, B, C (GHz): 2.74153, 1.19029, 1.06899
Dipole moment mu (Debye): 5.6947
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1182.4852
Zero-point vibrational energy (Hartree): 0.135556
Internal energy at 0 K (Hartree): -458.964961
Internal energy at 298.15 K (Hartree): -458.956418
Enthalpy at 298.15 K (Hartree): -458.955474
Free energy at 298.15 K (Hartree): -458.998581
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1687.0002156721
Atomization energy at 298.15 K (kcal/mol): -1696.748567987
Atomization enthalpy at 298.15 K (kcal/mol): -1706.231483995
Atomization free energy at 298.15 K (kcal/mol): -1571.701084503