Molecule SMILES: OC(CC#C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.48892, 1.25492, 1.03565
Dipole moment mu (Debye): 4.7462
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1168.629
Zero-point vibrational energy (Hartree): 0.09591
Internal energy at 0 K (Hartree): -399.470832
Internal energy at 298.15 K (Hartree): -399.460953
Enthalpy at 298.15 K (Hartree): -399.460009
Free energy at 298.15 K (Hartree): -399.505627
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1502.019975107
Atomization energy at 298.15 K (kcal/mol): -1508.2649446751
Atomization enthalpy at 298.15 K (kcal/mol): -1515.968872668
Atomization free energy at 298.15 K (kcal/mol): -1407.7185500961