Molecule SMILES: C1C(=O)C=CC12COC2
Rotational constants A, B, C (GHz): 4.36954, 1.08074, 0.99723
Dipole moment mu (Debye): 1.877
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1185.1146
Zero-point vibrational energy (Hartree): 0.136576
Internal energy at 0 K (Hartree): -421.835839
Internal energy at 298.15 K (Hartree): -421.828147
Enthalpy at 298.15 K (Hartree): -421.827203
Free energy at 298.15 K (Hartree): -421.86896
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1742.6508513371
Atomization energy at 298.15 K (kcal/mol): -1752.9338413201
Atomization enthalpy at 298.15 K (kcal/mol): -1762.416757328
Atomization free energy at 298.15 K (kcal/mol): -1627.2946168491