Molecule SMILES: NC(C#N)C1CN=CO1
Rotational constants A, B, C (GHz): 2.59866, 1.4235, 1.19878
Dipole moment mu (Debye): 3.3972
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1068.1559
Zero-point vibrational energy (Hartree): 0.126136
Internal energy at 0 K (Hartree): -434.08179
Internal energy at 298.15 K (Hartree): -434.07346
Enthalpy at 298.15 K (Hartree): -434.072516
Free energy at 298.15 K (Hartree): -434.115449
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1587.508036213
Atomization energy at 298.15 K (kcal/mol): -1596.500867692
Atomization enthalpy at 298.15 K (kcal/mol): -1605.390787695
Atomization free energy at 298.15 K (kcal/mol): -1478.506585368