Molecule SMILES: CC1(CO1)C12CCC1O2
Rotational constants A, B, C (GHz): 3.17636, 1.38819, 1.15162
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1118.4548
Zero-point vibrational energy (Hartree): 0.157649
Internal energy at 0 K (Hartree): -422.969748
Internal energy at 298.15 K (Hartree): -422.961356
Enthalpy at 298.15 K (Hartree): -422.960412
Free energy at 298.15 K (Hartree): -423.0028
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1826.3373341041
Atomization energy at 298.15 K (kcal/mol): -1837.9581732751
Atomization enthalpy at 298.15 K (kcal/mol): -1848.627081293
Atomization free energy at 298.15 K (kcal/mol): -1697.566839723