Molecule SMILES: N#CC1CN=CN1
Rotational constants A, B, C (GHz): 5.91944, 2.16327, 1.90673
Dipole moment mu (Debye): 3.0044
Isotropic polarizability alpha (Bohr^3): 54.7
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 659.8445
Zero-point vibrational energy (Hartree): 0.092774
Internal energy at 0 K (Hartree): -319.575102
Internal energy at 298.15 K (Hartree): -319.569142
Enthalpy at 298.15 K (Hartree): -319.568198
Free energy at 298.15 K (Hartree): -319.605136
Heat capacity at 298.15 K (cal/mol K): 21.234
Atomization energy at 0 K (kcal/mol): -1214.271330594
Atomization energy at 298.15 K (kcal/mol): -1221.196519918
Atomization enthalpy at 298.15 K (kcal/mol): -1227.715710919
Atomization free energy at 298.15 K (kcal/mol): -1134.876381878