Molecule SMILES: C1CC2(C1)C3(O2)CCC3
Rotational constants A, B, C (GHz): 3.23361, 1.15799, 1.13776
Dipole moment mu (Debye): 1.7196
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1223.0074
Zero-point vibrational energy (Hartree): 0.182386
Internal energy at 0 K (Hartree): -387.057102
Internal energy at 298.15 K (Hartree): -387.048741
Enthalpy at 298.15 K (Hartree): -387.047797
Free energy at 298.15 K (Hartree): -387.090256
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -2017.485988139
Atomization energy at 298.15 K (kcal/mol): -2030.9040130861
Atomization enthalpy at 298.15 K (kcal/mol): -2042.758913114
Atomization free energy at 298.15 K (kcal/mol): -1875.6645615761