Molecule SMILES: N#CC1N=CN2CC12
Rotational constants A, B, C (GHz): 4.40881, 1.88863, 1.55453
Dipole moment mu (Debye): 3.6031
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 788.0647
Zero-point vibrational energy (Hartree): 0.097741
Internal energy at 0 K (Hartree): -357.628177
Internal energy at 298.15 K (Hartree): -357.621973
Enthalpy at 298.15 K (Hartree): -357.621029
Free energy at 298.15 K (Hartree): -357.658664
Heat capacity at 298.15 K (cal/mol K): 23.139
Atomization energy at 0 K (kcal/mol): -1343.728319821
Atomization energy at 298.15 K (kcal/mol): -1351.389577202
Atomization enthalpy at 298.15 K (kcal/mol): -1358.501136699
Atomization free energy at 298.15 K (kcal/mol): -1255.490514277