Molecule SMILES: CCCC(C)(O)C#CC
Rotational constants A, B, C (GHz): 2.65543, 0.75723, 0.6772
Dipole moment mu (Debye): 1.6765
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1831.9393
Zero-point vibrational energy (Hartree): 0.201505
Internal energy at 0 K (Hartree): -388.277861
Internal energy at 298.15 K (Hartree): -388.265825
Enthalpy at 298.15 K (Hartree): -388.264881
Free energy at 298.15 K (Hartree): -388.316828
Heat capacity at 298.15 K (cal/mol K): 42.225
Atomization energy at 0 K (kcal/mol): -2155.671627556
Atomization energy at 298.15 K (kcal/mol): -2168.5606624161
Atomization enthalpy at 298.15 K (kcal/mol): -2181.601554454
Atomization free energy at 298.15 K (kcal/mol): -2004.126949038