Molecule SMILES: CC1(CC(=O)C1(C)C)C
Rotational constants A, B, C (GHz): 2.0187, 1.47735, 1.33884
Dipole moment mu (Debye): 2.807
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1171.0993
Zero-point vibrational energy (Hartree): 0.202506
Internal energy at 0 K (Hartree): -388.315351
Internal energy at 298.15 K (Hartree): -388.304984
Enthalpy at 298.15 K (Hartree): -388.304039
Free energy at 298.15 K (Hartree): -388.349674
Heat capacity at 298.15 K (cal/mol K): 39.826
Atomization energy at 0 K (kcal/mol): -2179.1969399661
Atomization energy at 298.15 K (kcal/mol): -2193.1332873471
Atomization enthalpy at 298.15 K (kcal/mol): -2206.173551876
Atomization free energy at 298.15 K (kcal/mol): -2024.7381096521