Molecule SMILES: CC(CC(O)C#N)C#C
Rotational constants A, B, C (GHz): 2.62706, 0.89146, 0.82419
Dipole moment mu (Debye): 3.4089
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1470.9912
Zero-point vibrational energy (Hartree): 0.144629
Internal energy at 0 K (Hartree): -401.926853
Internal energy at 298.15 K (Hartree): -401.91658
Enthalpy at 298.15 K (Hartree): -401.915635
Free energy at 298.15 K (Hartree): -401.962537
Heat capacity at 298.15 K (cal/mol K): 36.728
Atomization energy at 0 K (kcal/mol): -1787.4920169681
Atomization energy at 298.15 K (kcal/mol): -1797.043958966
Atomization enthalpy at 298.15 K (kcal/mol): -1807.11924347
Atomization free energy at 298.15 K (kcal/mol): -1667.006523914