Molecule SMILES: CC(C)C(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.29026, 1.09812, 1.09495
Dipole moment mu (Debye): 2.4208
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1383.23
Zero-point vibrational energy (Hartree): 0.224884
Internal energy at 0 K (Hartree): -389.529379
Internal energy at 298.15 K (Hartree): -389.517581
Enthalpy at 298.15 K (Hartree): -389.516636
Free energy at 298.15 K (Hartree): -389.566196
Heat capacity at 298.15 K (cal/mol K): 43.279
Atomization energy at 0 K (kcal/mol): -2313.1588163041
Atomization energy at 298.15 K (kcal/mol): -2327.9743037941
Atomization enthalpy at 298.15 K (kcal/mol): -2342.200560333
Atomization free energy at 298.15 K (kcal/mol): -2146.894031664