Molecule SMILES: COCC12COC1C2O
Rotational constants A, B, C (GHz): 3.66788, 0.96732, 0.87086
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1380.0757
Zero-point vibrational energy (Hartree): 0.157648
Internal energy at 0 K (Hartree): -460.092929
Internal energy at 298.15 K (Hartree): -460.08379
Enthalpy at 298.15 K (Hartree): -460.082846
Free energy at 298.15 K (Hartree): -460.127376
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1766.9586674701
Atomization energy at 298.15 K (kcal/mol): -1778.1101299091
Atomization enthalpy at 298.15 K (kcal/mol): -1788.7790379271
Atomization free energy at 298.15 K (kcal/mol): -1638.8075244721