Molecule SMILES: O=CCOC1OCC=C1
Rotational constants A, B, C (GHz): 5.20757, 0.76217, 0.7169
Dipole moment mu (Debye): 3.77
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1543.5311
Zero-point vibrational energy (Hartree): 0.133804
Internal energy at 0 K (Hartree): -458.96149
Internal energy at 298.15 K (Hartree): -458.952643
Enthalpy at 298.15 K (Hartree): -458.951699
Free energy at 298.15 K (Hartree): -458.997061
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1684.8221319331
Atomization energy at 298.15 K (kcal/mol): -1694.3797215121
Atomization enthalpy at 298.15 K (kcal/mol): -1703.8626375201
Atomization free energy at 298.15 K (kcal/mol): -1570.747270823