Molecule SMILES: CC1(O)C2CC(C)(C)C12
Rotational constants A, B, C (GHz): 2.798, 1.25128, 1.11979
Dipole moment mu (Debye): 1.2928
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1239.2233
Zero-point vibrational energy (Hartree): 0.203548
Internal energy at 0 K (Hartree): -388.264605
Internal energy at 298.15 K (Hartree): -388.254867
Enthalpy at 298.15 K (Hartree): -388.253923
Free energy at 298.15 K (Hartree): -388.297919
Heat capacity at 298.15 K (cal/mol K): 38.846
Atomization energy at 0 K (kcal/mol): -2147.3533682521
Atomization energy at 298.15 K (kcal/mol): -2161.684418794
Atomization enthalpy at 298.15 K (kcal/mol): -2174.725310832
Atomization free energy at 298.15 K (kcal/mol): -1992.261381357