Molecule SMILES: N#CC1=NCCN1
Rotational constants A, B, C (GHz): 7.87148, 1.93978, 1.59552
Dipole moment mu (Debye): 4.9261
Isotropic polarizability alpha (Bohr^3): 57.54
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 724.7431
Zero-point vibrational energy (Hartree): 0.092675
Internal energy at 0 K (Hartree): -319.576017
Internal energy at 298.15 K (Hartree): -319.569974
Enthalpy at 298.15 K (Hartree): -319.56903
Free energy at 298.15 K (Hartree): -319.605969
Heat capacity at 298.15 K (cal/mol K): 21.489
Atomization energy at 0 K (kcal/mol): -1214.845501329
Atomization energy at 298.15 K (kcal/mol): -1221.718607406
Atomization enthalpy at 298.15 K (kcal/mol): -1228.237798407
Atomization free energy at 298.15 K (kcal/mol): -1135.399096875