Molecule SMILES: O=CC12COC(O1)C=C2
Rotational constants A, B, C (GHz): 3.49398, 1.50428, 1.36298
Dipole moment mu (Debye): 1.3673
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 942.4948
Zero-point vibrational energy (Hartree): 0.112555
Internal energy at 0 K (Hartree): -457.751062
Internal energy at 298.15 K (Hartree): -457.744077
Enthalpy at 298.15 K (Hartree): -457.743132
Free energy at 298.15 K (Hartree): -457.782681
Heat capacity at 298.15 K (cal/mol K): 26.932
Atomization energy at 0 K (kcal/mol): -1553.1192879951
Atomization energy at 298.15 K (kcal/mol): -1562.068193844
Atomization enthalpy at 298.15 K (kcal/mol): -1570.3644903331
Atomization free energy at 298.15 K (kcal/mol): -1449.9354730891