Molecule SMILES: OCC12OC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.75006, 1.5374, 1.2556
Dipole moment mu (Debye): 1.8943
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1006.2759
Zero-point vibrational energy (Hartree): 0.111495
Internal energy at 0 K (Hartree): -457.725316
Internal energy at 298.15 K (Hartree): -457.717502
Enthalpy at 298.15 K (Hartree): -457.716558
Free energy at 298.15 K (Hartree): -457.758119
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1536.9634412811
Atomization energy at 298.15 K (kcal/mol): -1545.3921421691
Atomization enthalpy at 298.15 K (kcal/mol): -1553.689066167
Atomization free energy at 298.15 K (kcal/mol): -1434.522597031