Molecule SMILES: OCC1COC(=O)C=C1
Rotational constants A, B, C (GHz): 4.4846, 0.96763, 0.82503
Dipole moment mu (Debye): 5.8069
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1333.5161
Zero-point vibrational energy (Hartree): 0.136544
Internal energy at 0 K (Hartree): -458.99793
Internal energy at 298.15 K (Hartree): -458.989573
Enthalpy at 298.15 K (Hartree): -458.988629
Free energy at 298.15 K (Hartree): -459.031257
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1707.6885598931
Atomization energy at 298.15 K (kcal/mol): -1717.5536288821
Atomization enthalpy at 298.15 K (kcal/mol): -1727.0365448901
Atomization free energy at 298.15 K (kcal/mol): -1592.205568587