Molecule SMILES: CC1OCC1COC=O
Rotational constants A, B, C (GHz): 3.79588, 0.80014, 0.72415
Dipole moment mu (Debye): 3.4148
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1559.5164
Zero-point vibrational energy (Hartree): 0.157539
Internal energy at 0 K (Hartree): -460.163166
Internal energy at 298.15 K (Hartree): -460.153625
Enthalpy at 298.15 K (Hartree): -460.152681
Free energy at 298.15 K (Hartree): -460.199208
Heat capacity at 298.15 K (cal/mol K): 32.973
Atomization energy at 0 K (kcal/mol): -1811.0330171031
Atomization energy at 298.15 K (kcal/mol): -1821.9322209241
Atomization enthalpy at 298.15 K (kcal/mol): -1832.601128942
Atomization free energy at 298.15 K (kcal/mol): -1683.8827509601