Molecule SMILES: CC1OCC(=O)C=C1
Rotational constants A, B, C (GHz): 4.74371, 1.55448, 1.23735
Dipole moment mu (Debye): 3.4645
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 961.9331
Zero-point vibrational energy (Hartree): 0.130496
Internal energy at 0 K (Hartree): -383.766683
Internal energy at 298.15 K (Hartree): -383.759332
Enthalpy at 298.15 K (Hartree): -383.758388
Free energy at 298.15 K (Hartree): -383.798334
Heat capacity at 298.15 K (cal/mol K): 27.543
Atomization energy at 0 K (kcal/mol): -1603.1028898811
Atomization energy at 298.15 K (kcal/mol): -1612.71068018
Atomization enthalpy at 298.15 K (kcal/mol): -1621.601227692
Atomization free energy at 298.15 K (kcal/mol): -1495.951335568