Molecule SMILES: CCC(C)C#CC(C)=O
Rotational constants A, B, C (GHz): 3.72157, 0.62097, 0.54714
Dipole moment mu (Debye): 3.5906
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 2064.5296
Zero-point vibrational energy (Hartree): 0.178772
Internal energy at 0 K (Hartree): -387.095109
Internal energy at 298.15 K (Hartree): -387.083735
Enthalpy at 298.15 K (Hartree): -387.08279
Free energy at 298.15 K (Hartree): -387.134308
Heat capacity at 298.15 K (cal/mol K): 38.937
Atomization energy at 0 K (kcal/mol): -2041.335722702
Atomization energy at 298.15 K (kcal/mol): -2052.8630630321
Atomization enthalpy at 298.15 K (kcal/mol): -2064.717335551
Atomization free energy at 298.15 K (kcal/mol): -1903.307588044