Molecule SMILES: OC(C#C)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.0739, 1.56772, 1.12529
Dipole moment mu (Debye): 2.8554
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1103.5893
Zero-point vibrational energy (Hartree): 0.110381
Internal energy at 0 K (Hartree): -416.73631
Internal energy at 298.15 K (Hartree): -416.727182
Enthalpy at 298.15 K (Hartree): -416.726238
Free energy at 298.15 K (Hartree): -416.770254
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1519.663018151
Atomization energy at 298.15 K (kcal/mol): -1527.2671722131
Atomization enthalpy at 298.15 K (kcal/mol): -1535.564096211
Atomization free energy at 298.15 K (kcal/mol): -1417.8339951761