Molecule SMILES: CC(C)CC(=O)C
Rotational constants A, B, C (GHz): 4.73278, 1.48466, 1.31265
Dipole moment mu (Debye): 2.4533
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1002.4251
Zero-point vibrational energy (Hartree): 0.168505
Internal energy at 0 K (Hartree): -310.955296
Internal energy at 298.15 K (Hartree): -310.946184
Enthalpy at 298.15 K (Hartree): -310.94524
Free energy at 298.15 K (Hartree): -310.98921
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1761.297908781
Atomization energy at 298.15 K (kcal/mol): -1772.4663139631
Atomization enthalpy at 298.15 K (kcal/mol): -1783.136476999
Atomization free energy at 298.15 K (kcal/mol): -1638.2076258681