Molecule SMILES: O=CC1OCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.45147, 1.04569, 0.87776
Dipole moment mu (Debye): 1.6742
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1234.4901
Zero-point vibrational energy (Hartree): 0.111263
Internal energy at 0 K (Hartree): -457.785382
Internal energy at 298.15 K (Hartree): -457.777409
Enthalpy at 298.15 K (Hartree): -457.776464
Free energy at 298.15 K (Hartree): -457.818599
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1574.6553968751
Atomization energy at 298.15 K (kcal/mol): -1582.984323832
Atomization enthalpy at 298.15 K (kcal/mol): -1591.280620321
Atomization free energy at 298.15 K (kcal/mol): -1472.474341351