Molecule SMILES: COCC1COC1C
Rotational constants A, B, C (GHz): 3.95184, 1.16174, 0.98788
Dipole moment mu (Debye): 1.9822
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1239.5986
Zero-point vibrational energy (Hartree): 0.175674
Internal energy at 0 K (Hartree): -386.110412
Internal energy at 298.15 K (Hartree): -386.10124
Enthalpy at 298.15 K (Hartree): -386.100296
Free energy at 298.15 K (Hartree): -386.144961
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1818.1106911141
Atomization energy at 298.15 K (kcal/mol): -1830.1299985
Atomization enthalpy at 298.15 K (kcal/mol): -1841.392530032
Atomization free energy at 298.15 K (kcal/mol): -1686.035734339