Molecule SMILES: O=CNC(CC#C)C#N
Rotational constants A, B, C (GHz): 1.89032, 1.35936, 0.86729
Dipole moment mu (Debye): 3.8174
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1284.7395
Zero-point vibrational energy (Hartree): 0.110489
Internal energy at 0 K (Hartree): -416.805185
Internal energy at 298.15 K (Hartree): -416.795639
Enthalpy at 298.15 K (Hartree): -416.794694
Free energy at 298.15 K (Hartree): -416.840717
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1562.882700526
Atomization energy at 298.15 K (kcal/mol): -1570.2245558261
Atomization enthalpy at 298.15 K (kcal/mol): -1578.520852315
Atomization free energy at 298.15 K (kcal/mol): -1462.050161843