Molecule SMILES: N#CC12NC3C1COC23
Rotational constants A, B, C (GHz): 2.86405, 1.70387, 1.36707
Dipole moment mu (Debye): 4.0435
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 937.5567
Zero-point vibrational energy (Hartree): 0.115055
Internal energy at 0 K (Hartree): -416.748259
Internal energy at 298.15 K (Hartree): -416.741699
Enthalpy at 298.15 K (Hartree): -416.740755
Free energy at 298.15 K (Hartree): -416.779302
Heat capacity at 298.15 K (cal/mol K): 25.852
Atomization energy at 0 K (kcal/mol): -1527.161123192
Atomization energy at 298.15 K (kcal/mol): -1536.376720366
Atomization enthalpy at 298.15 K (kcal/mol): -1544.673644364
Atomization free energy at 298.15 K (kcal/mol): -1423.511696608