Molecule SMILES: N#CC12C3C4C3C1NC24
Rotational constants A, B, C (GHz): 3.5132, 1.64658, 1.44425
Dipole moment mu (Debye): 5.2572
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 902.4024
Zero-point vibrational energy (Hartree): 0.115342
Internal energy at 0 K (Hartree): -379.597177
Internal energy at 298.15 K (Hartree): -379.591015
Enthalpy at 298.15 K (Hartree): -379.590071
Free energy at 298.15 K (Hartree): -379.627682
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1569.031661217
Atomization energy at 298.15 K (kcal/mol): -1578.4976344821
Atomization enthalpy at 298.15 K (kcal/mol): -1586.79455848
Atomization free energy at 298.15 K (kcal/mol): -1465.300658463