Molecule SMILES: O=COC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.95496, 0.70463, 0.6928
Dipole moment mu (Debye): 4.2113
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1579.9066
Zero-point vibrational energy (Hartree): 0.134116
Internal energy at 0 K (Hartree): -458.948158
Internal energy at 298.15 K (Hartree): -458.939697
Enthalpy at 298.15 K (Hartree): -458.938753
Free energy at 298.15 K (Hartree): -458.982522
Heat capacity at 298.15 K (cal/mol K): 30.548
Atomization energy at 0 K (kcal/mol): -1676.4561819451
Atomization energy at 298.15 K (kcal/mol): -1686.2559899981
Atomization enthalpy at 298.15 K (kcal/mol): -1695.738906006
Atomization free energy at 298.15 K (kcal/mol): -1561.6239174721