Molecule SMILES: OCC1OC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.49446, 1.40702, 0.96497
Dipole moment mu (Debye): 3.9916
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1193.0043
Zero-point vibrational energy (Hartree): 0.136032
Internal energy at 0 K (Hartree): -459.000643
Internal energy at 298.15 K (Hartree): -458.992224
Enthalpy at 298.15 K (Hartree): -458.99128
Free energy at 298.15 K (Hartree): -459.034974
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1709.3909918101
Atomization energy at 298.15 K (kcal/mol): -1719.2171552411
Atomization enthalpy at 298.15 K (kcal/mol): -1728.7000712491
Atomization free energy at 298.15 K (kcal/mol): -1594.53801954