Molecule SMILES: C1CC2(C1)CC3(O2)CC3
Rotational constants A, B, C (GHz): 4.60666, 1.03036, 1.00094
Dipole moment mu (Debye): 1.4171
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1293.7073
Zero-point vibrational energy (Hartree): 0.182236
Internal energy at 0 K (Hartree): -387.052956
Internal energy at 298.15 K (Hartree): -387.044674
Enthalpy at 298.15 K (Hartree): -387.04373
Free energy at 298.15 K (Hartree): -387.086172
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -2014.8843358251
Atomization energy at 298.15 K (kcal/mol): -2028.3519339831
Atomization enthalpy at 298.15 K (kcal/mol): -2040.206834011
Atomization free energy at 298.15 K (kcal/mol): -1873.10181482