Molecule SMILES: CC(C)C#CC(C)O
Rotational constants A, B, C (GHz): 4.10342, 0.82515, 0.77769
Dipole moment mu (Debye): 1.8152
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1575.3181
Zero-point vibrational energy (Hartree): 0.174083
Internal energy at 0 K (Hartree): -348.986018
Internal energy at 298.15 K (Hartree): -348.975594
Enthalpy at 298.15 K (Hartree): -348.974649
Free energy at 298.15 K (Hartree): -349.023614
Heat capacity at 298.15 K (cal/mol K): 36.554
Atomization energy at 0 K (kcal/mol): -1876.7281893311
Atomization energy at 298.15 K (kcal/mol): -1887.9624829581
Atomization enthalpy at 298.15 K (kcal/mol): -1899.224386981
Atomization free energy at 298.15 K (kcal/mol): -1746.8212761511