Molecule SMILES: COCC1=CCOCC1
Rotational constants A, B, C (GHz): 4.27837, 0.8367, 0.72297
Dipole moment mu (Debye): 2.095
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1595.2854
Zero-point vibrational energy (Hartree): 0.182479
Internal energy at 0 K (Hartree): -424.219766
Internal energy at 298.15 K (Hartree): -424.21047
Enthalpy at 298.15 K (Hartree): -424.209526
Free energy at 298.15 K (Hartree): -424.254495
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1982.8832593521
Atomization energy at 298.15 K (kcal/mol): -1995.7139358751
Atomization enthalpy at 298.15 K (kcal/mol): -2007.568835903
Atomization free energy at 298.15 K (kcal/mol): -1841.7941357921