Molecule SMILES: NC(C#N)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.00727, 1.38378, 1.24388
Dipole moment mu (Debye): 4.715
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1137.6133
Zero-point vibrational energy (Hartree): 0.134556
Internal energy at 0 K (Hartree): -380.825876
Internal energy at 298.15 K (Hartree): -380.816467
Enthalpy at 298.15 K (Hartree): -380.815523
Free energy at 298.15 K (Hartree): -380.860078
Heat capacity at 298.15 K (cal/mol K): 34.77
Atomization energy at 0 K (kcal/mol): -1712.199722094
Atomization energy at 298.15 K (kcal/mol): -1721.405279124
Atomization enthalpy at 298.15 K (kcal/mol): -1730.888195132
Atomization free energy at 298.15 K (kcal/mol): -1597.417658341