Molecule SMILES: CC(=O)C1CC(C1)(C)C
Rotational constants A, B, C (GHz): 3.22838, 1.02412, 0.93509
Dipole moment mu (Debye): 2.5383
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1399.8756
Zero-point vibrational energy (Hartree): 0.203173
Internal energy at 0 K (Hartree): -388.315937
Internal energy at 298.15 K (Hartree): -388.30558
Enthalpy at 298.15 K (Hartree): -388.304636
Free energy at 298.15 K (Hartree): -388.35188
Heat capacity at 298.15 K (cal/mol K): 38.428
Atomization energy at 0 K (kcal/mol): -2179.5646602401
Atomization energy at 298.15 K (kcal/mol): -2193.507282711
Atomization enthalpy at 298.15 K (kcal/mol): -2206.548174749
Atomization free energy at 298.15 K (kcal/mol): -2026.122394506