Molecule SMILES: CC12COC1(CO2)C=O
Rotational constants A, B, C (GHz): 2.32142, 1.57714, 1.45719
Dipole moment mu (Debye): 1.9898
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1004.8662
Zero-point vibrational energy (Hartree): 0.133477
Internal energy at 0 K (Hartree): -458.930398
Internal energy at 298.15 K (Hartree): -458.921928
Enthalpy at 298.15 K (Hartree): -458.920983
Free energy at 298.15 K (Hartree): -458.963613
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1665.3116221051
Atomization energy at 298.15 K (kcal/mol): -1675.1057825771
Atomization enthalpy at 298.15 K (kcal/mol): -1684.588071076
Atomization free energy at 298.15 K (kcal/mol): -1549.7583497911