Molecule SMILES: CC(C)C12CC(C1)C2O
Rotational constants A, B, C (GHz): 2.41616, 1.31783, 1.1445
Dipole moment mu (Debye): 1.3964
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1232.8428
Zero-point vibrational energy (Hartree): 0.205033
Internal energy at 0 K (Hartree): -388.249009
Internal energy at 298.15 K (Hartree): -388.23952
Enthalpy at 298.15 K (Hartree): -388.238576
Free energy at 298.15 K (Hartree): -388.283054
Heat capacity at 298.15 K (cal/mol K): 36.945
Atomization energy at 0 K (kcal/mol): -2137.5667378881
Atomization energy at 298.15 K (kcal/mol): -2152.0540381711
Atomization enthalpy at 298.15 K (kcal/mol): -2165.094930209
Atomization free energy at 298.15 K (kcal/mol): -1982.9334600721