Molecule SMILES: CC(C)C12CC(CC1)O2
Rotational constants A, B, C (GHz): 2.93852, 1.27588, 1.22233
Dipole moment mu (Debye): 1.4863
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1191.0234
Zero-point vibrational energy (Hartree): 0.206404
Internal energy at 0 K (Hartree): -388.286768
Internal energy at 298.15 K (Hartree): -388.277901
Enthalpy at 298.15 K (Hartree): -388.276957
Free energy at 298.15 K (Hartree): -388.320004
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -2161.2608502191
Atomization energy at 298.15 K (kcal/mol): -2176.1384611001
Atomization enthalpy at 298.15 K (kcal/mol): -2189.179353138
Atomization free energy at 298.15 K (kcal/mol): -2006.1199176221