Molecule SMILES: OCC1COC1CC=O
Rotational constants A, B, C (GHz): 3.47906, 0.82045, 0.70438
Dipole moment mu (Debye): 3.4788
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1563.2131
Zero-point vibrational energy (Hartree): 0.15702
Internal energy at 0 K (Hartree): -460.138962
Internal energy at 298.15 K (Hartree): -460.1291
Enthalpy at 298.15 K (Hartree): -460.128155
Free energy at 298.15 K (Hartree): -460.175594
Heat capacity at 298.15 K (cal/mol K): 33.741
Atomization energy at 0 K (kcal/mol): -1795.8447892671
Atomization energy at 298.15 K (kcal/mol): -1806.542562699
Atomization enthalpy at 298.15 K (kcal/mol): -1817.210843208
Atomization free energy at 298.15 K (kcal/mol): -1669.064753434