Molecule SMILES: COC1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.67415, 1.10229, 0.93134
Dipole moment mu (Debye): 3.147
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1260.9957
Zero-point vibrational energy (Hartree): 0.133304
Internal energy at 0 K (Hartree): -458.923592
Internal energy at 298.15 K (Hartree): -458.914706
Enthalpy at 298.15 K (Hartree): -458.913762
Free energy at 298.15 K (Hartree): -458.957746
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1661.0407958511
Atomization energy at 298.15 K (kcal/mol): -1670.5739125791
Atomization enthalpy at 298.15 K (kcal/mol): -1680.0568285871
Atomization free energy at 298.15 K (kcal/mol): -1546.076754488