Molecule SMILES: N#CC1CC2=NCCN12
Rotational constants A, B, C (GHz): 3.09105, 1.46325, 1.2106
Dipole moment mu (Debye): 2.8546
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1034.235
Zero-point vibrational energy (Hartree): 0.126887
Internal energy at 0 K (Hartree): -396.923395
Internal energy at 298.15 K (Hartree): -396.91606
Enthalpy at 298.15 K (Hartree): -396.915116
Free energy at 298.15 K (Hartree): -396.955473
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1624.789600921
Atomization energy at 298.15 K (kcal/mol): -1634.4074313641
Atomization enthalpy at 298.15 K (kcal/mol): -1643.297351367
Atomization free energy at 298.15 K (kcal/mol): -1515.052082019