Molecule SMILES: N#CC12NC3C1CC23
Rotational constants A, B, C (GHz): 4.17205, 2.02366, 1.63655
Dipole moment mu (Debye): 4.377
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 778.7501
Zero-point vibrational energy (Hartree): 0.109046
Internal energy at 0 K (Hartree): -341.498071
Internal energy at 298.15 K (Hartree): -341.492075
Enthalpy at 298.15 K (Hartree): -341.491131
Free energy at 298.15 K (Hartree): -341.528145
Heat capacity at 298.15 K (cal/mol K): 23.505
Atomization energy at 0 K (kcal/mol): -1410.689805211
Atomization energy at 298.15 K (kcal/mol): -1419.370764717
Atomization enthalpy at 298.15 K (kcal/mol): -1427.075320219
Atomization free energy at 298.15 K (kcal/mol): -1315.815464483