Molecule SMILES: CCC(=O)C(C)C
Rotational constants A, B, C (GHz): 4.59986, 1.56233, 1.41241
Dipole moment mu (Debye): 2.4591
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 970.1419
Zero-point vibrational energy (Hartree): 0.168905
Internal energy at 0 K (Hartree): -310.954565
Internal energy at 298.15 K (Hartree): -310.945391
Enthalpy at 298.15 K (Hartree): -310.944447
Free energy at 298.15 K (Hartree): -310.988708
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1760.839199702
Atomization energy at 298.15 K (kcal/mol): -1771.968699326
Atomization enthalpy at 298.15 K (kcal/mol): -1782.638862362
Atomization free energy at 298.15 K (kcal/mol): -1637.89261635