Molecule SMILES: N=C1NC(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.33929, 1.53233, 1.02106
Dipole moment mu (Debye): 5.7545
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1118.4779
Zero-point vibrational energy (Hartree): 0.100046
Internal energy at 0 K (Hartree): -395.690152
Internal energy at 298.15 K (Hartree): -395.681659
Enthalpy at 298.15 K (Hartree): -395.680715
Free energy at 298.15 K (Hartree): -395.723715
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1478.770139148
Atomization energy at 298.15 K (kcal/mol): -1485.8842086811
Atomization enthalpy at 298.15 K (kcal/mol): -1493.588136674
Atomization free energy at 298.15 K (kcal/mol): -1383.335432883