Molecule SMILES: CCC(C)CC(C)=O
Rotational constants A, B, C (GHz): 4.34478, 0.94426, 0.88292
Dipole moment mu (Debye): 2.4778
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1426.0467
Zero-point vibrational energy (Hartree): 0.196976
Internal energy at 0 K (Hartree): -350.24224
Internal energy at 298.15 K (Hartree): -350.231781
Enthalpy at 298.15 K (Hartree): -350.230837
Free energy at 298.15 K (Hartree): -350.27826
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -2037.167180415
Atomization energy at 298.15 K (kcal/mol): -2050.1566167151
Atomization enthalpy at 298.15 K (kcal/mol): -2062.605140257
Atomization free energy at 298.15 K (kcal/mol): -1892.900351279