Molecule SMILES: O=C1OC2CC2C1=O
Rotational constants A, B, C (GHz): 3.37643, 2.4157, 1.56564
Dipole moment mu (Debye): 5.2895
Isotropic polarizability alpha (Bohr^3): 55.16
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 757.5461
Zero-point vibrational energy (Hartree): 0.084216
Internal energy at 0 K (Hartree): -418.505647
Internal energy at 298.15 K (Hartree): -418.499536
Enthalpy at 298.15 K (Hartree): -418.498592
Free energy at 298.15 K (Hartree): -418.536033
Heat capacity at 298.15 K (cal/mol K): 22.963
Atomization energy at 0 K (kcal/mol): -1303.3098376221
Atomization energy at 298.15 K (kcal/mol): -1310.140900596
Atomization enthalpy at 298.15 K (kcal/mol): -1316.659464088
Atomization free energy at 298.15 K (kcal/mol): -1221.850384296