Molecule SMILES: O=COC1COC1=O
Rotational constants A, B, C (GHz): 4.72358, 1.24496, 1.0375
Dipole moment mu (Debye): 4.289
Isotropic polarizability alpha (Bohr^3): 52.97
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1038.2551
Zero-point vibrational energy (Hartree): 0.082655
Internal energy at 0 K (Hartree): -455.644142
Internal energy at 298.15 K (Hartree): -455.636922
Enthalpy at 298.15 K (Hartree): -455.635978
Free energy at 298.15 K (Hartree): -455.677024
Heat capacity at 298.15 K (cal/mol K): 24.176
Atomization energy at 0 K (kcal/mol): -1253.5408438141
Atomization energy at 298.15 K (kcal/mol): -1259.6753717981
Atomization enthalpy at 298.15 K (kcal/mol): -1266.19393529
Atomization free energy at 298.15 K (kcal/mol): -1173.39162928