Molecule SMILES: C#CC1=NCC(N1)C#N
Rotational constants A, B, C (GHz): 3.50275, 1.10076, 0.95053
Dipole moment mu (Debye): 3.1102
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1202.5218
Zero-point vibrational energy (Hartree): 0.101596
Internal energy at 0 K (Hartree): -395.714184
Internal energy at 298.15 K (Hartree): -395.70617
Enthalpy at 298.15 K (Hartree): -395.705226
Free energy at 298.15 K (Hartree): -395.747193
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1493.850435436
Atomization energy at 298.15 K (kcal/mol): -1501.26508178
Atomization enthalpy at 298.15 K (kcal/mol): -1508.969009773
Atomization free energy at 298.15 K (kcal/mol): -1398.068089185