Molecule SMILES: CCC(C)C(C)=O
Rotational constants A, B, C (GHz): 4.2449, 1.58744, 1.42574
Dipole moment mu (Debye): 2.5242
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 960.7105
Zero-point vibrational energy (Hartree): 0.16883
Internal energy at 0 K (Hartree): -310.952127
Internal energy at 298.15 K (Hartree): -310.942916
Enthalpy at 298.15 K (Hartree): -310.941972
Free energy at 298.15 K (Hartree): -310.986289
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1759.3093327601
Atomization energy at 298.15 K (kcal/mol): -1770.4156145511
Atomization enthalpy at 298.15 K (kcal/mol): -1781.085777587
Atomization free energy at 298.15 K (kcal/mol): -1636.374672079