Molecule SMILES: O=COC1COCC1=O
Rotational constants A, B, C (GHz): 3.56803, 1.09502, 0.87505
Dipole moment mu (Debye): 3.8848
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1243.9185
Zero-point vibrational energy (Hartree): 0.111188
Internal energy at 0 K (Hartree): -494.927153
Internal energy at 298.15 K (Hartree): -494.918898
Enthalpy at 298.15 K (Hartree): -494.917954
Free energy at 298.15 K (Hartree): -494.961028
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1526.9421225511
Atomization energy at 298.15 K (kcal/mol): -1535.093464461
Atomization enthalpy at 298.15 K (kcal/mol): -1543.390388459
Atomization free energy at 298.15 K (kcal/mol): -1424.917944277