Molecule SMILES: N#CC1CN=C2CCN12
Rotational constants A, B, C (GHz): 2.64591, 1.70987, 1.25107
Dipole moment mu (Debye): 3.174
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1002.5953
Zero-point vibrational energy (Hartree): 0.126845
Internal energy at 0 K (Hartree): -396.9243
Internal energy at 298.15 K (Hartree): -396.916949
Enthalpy at 298.15 K (Hartree): -396.916005
Free energy at 298.15 K (Hartree): -396.956348
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1625.357496566
Atomization energy at 298.15 K (kcal/mol): -1634.965286865
Atomization enthalpy at 298.15 K (kcal/mol): -1643.855206868
Atomization free energy at 298.15 K (kcal/mol): -1515.601152394