Molecule SMILES: CC(O)CC#CC(C)C
Rotational constants A, B, C (GHz): 3.53278, 0.59017, 0.57397
Dipole moment mu (Debye): 1.489
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 2082.5883
Zero-point vibrational energy (Hartree): 0.202453
Internal energy at 0 K (Hartree): -388.277981
Internal energy at 298.15 K (Hartree): -388.266325
Enthalpy at 298.15 K (Hartree): -388.265381
Free energy at 298.15 K (Hartree): -388.317103
Heat capacity at 298.15 K (cal/mol K): 41.399
Atomization energy at 0 K (kcal/mol): -2155.7469286361
Atomization energy at 298.15 K (kcal/mol): -2168.874416916
Atomization enthalpy at 298.15 K (kcal/mol): -2181.915308954
Atomization free energy at 298.15 K (kcal/mol): -2004.299514013