Molecule SMILES: CCC#CC(C)(O)C#N
Rotational constants A, B, C (GHz): 2.59528, 0.82948, 0.72741
Dipole moment mu (Debye): 4.0869
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1646.3399
Zero-point vibrational energy (Hartree): 0.144253
Internal energy at 0 K (Hartree): -401.934459
Internal energy at 298.15 K (Hartree): -401.923754
Enthalpy at 298.15 K (Hartree): -401.92281
Free energy at 298.15 K (Hartree): -401.971437
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -1792.2648504221
Atomization energy at 298.15 K (kcal/mol): -1801.5457085321
Atomization enthalpy at 298.15 K (kcal/mol): -1811.621620545
Atomization free energy at 298.15 K (kcal/mol): -1672.5913540141