Molecule SMILES: CCC(=O)CC(C)(C)C
Rotational constants A, B, C (GHz): 3.22877, 0.82356, 0.77888
Dipole moment mu (Debye): 2.3473
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1670.3968
Zero-point vibrational energy (Hartree): 0.224628
Internal energy at 0 K (Hartree): -389.532253
Internal energy at 298.15 K (Hartree): -389.520511
Enthalpy at 298.15 K (Hartree): -389.519566
Free energy at 298.15 K (Hartree): -389.570897
Heat capacity at 298.15 K (cal/mol K): 42.728
Atomization energy at 0 K (kcal/mol): -2314.9622771701
Atomization energy at 298.15 K (kcal/mol): -2329.812905164
Atomization enthalpy at 298.15 K (kcal/mol): -2344.039161703
Atomization free energy at 298.15 K (kcal/mol): -2149.843951473