Molecule SMILES: OCC(=O)C1OCC=C1
Rotational constants A, B, C (GHz): 4.06755, 0.9929, 0.92071
Dipole moment mu (Debye): 3.3198
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1289.2584
Zero-point vibrational energy (Hartree): 0.13463
Internal energy at 0 K (Hartree): -458.967967
Internal energy at 298.15 K (Hartree): -458.959316
Enthalpy at 298.15 K (Hartree): -458.958371
Free energy at 298.15 K (Hartree): -459.002464
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1688.8865077261
Atomization energy at 298.15 K (kcal/mol): -1698.567089069
Atomization enthalpy at 298.15 K (kcal/mol): -1708.049377568
Atomization free energy at 298.15 K (kcal/mol): -1574.13770195