Molecule SMILES: CC(C#N)C#CC1CO1
Rotational constants A, B, C (GHz): 3.47811, 0.71111, 0.63629
Dipole moment mu (Debye): 2.6429
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1725.1982
Zero-point vibrational energy (Hartree): 0.122481
Internal energy at 0 K (Hartree): -400.704244
Internal energy at 298.15 K (Hartree): -400.69479
Enthalpy at 298.15 K (Hartree): -400.693846
Free energy at 298.15 K (Hartree): -400.740684
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1648.1454859011
Atomization energy at 298.15 K (kcal/mol): -1656.4342522821
Atomization enthalpy at 298.15 K (kcal/mol): -1665.324172285
Atomization free energy at 298.15 K (kcal/mol): -1541.505351423