Molecule SMILES: CC1(C2CO2)C2CC1O2
Rotational constants A, B, C (GHz): 3.43536, 1.31437, 1.14648
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1114.5522
Zero-point vibrational energy (Hartree): 0.158486
Internal energy at 0 K (Hartree): -422.924199
Internal energy at 298.15 K (Hartree): -422.91623
Enthalpy at 298.15 K (Hartree): -422.915286
Free energy at 298.15 K (Hartree): -422.956691
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1797.7549266631
Atomization energy at 298.15 K (kcal/mol): -1809.641202141
Atomization enthalpy at 298.15 K (kcal/mol): -1820.310110159
Atomization free energy at 298.15 K (kcal/mol): -1668.633027242