Molecule SMILES: NC1C(C#N)C1(O)C#C
Rotational constants A, B, C (GHz): 2.64612, 1.246, 1.07813
Dipole moment mu (Debye): 4.0226
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1145.8981
Zero-point vibrational energy (Hartree): 0.110371
Internal energy at 0 K (Hartree): -416.756588
Internal energy at 298.15 K (Hartree): -416.747203
Enthalpy at 298.15 K (Hartree): -416.746259
Free energy at 298.15 K (Hartree): -416.790514
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -1532.387645653
Atomization energy at 298.15 K (kcal/mol): -1539.830529902
Atomization enthalpy at 298.15 K (kcal/mol): -1548.1274539
Atomization free energy at 298.15 K (kcal/mol): -1430.547327516