Molecule SMILES: NC(CNCC#C)C#N
Rotational constants A, B, C (GHz): 5.43014, 0.6021, 0.56197
Dipole moment mu (Debye): 4.3038
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1881.2734
Zero-point vibrational energy (Hartree): 0.146585
Internal energy at 0 K (Hartree): -398.080743
Internal energy at 298.15 K (Hartree): -398.070523
Enthalpy at 298.15 K (Hartree): -398.069579
Free energy at 298.15 K (Hartree): -398.116865
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -1723.184267139
Atomization energy at 298.15 K (kcal/mol): -1732.768839605
Atomization enthalpy at 298.15 K (kcal/mol): -1742.844751618
Atomization free energy at 298.15 K (kcal/mol): -1602.613432861