Molecule SMILES: N#CC1NC2C3CN3C12
Rotational constants A, B, C (GHz): 3.15813, 1.58132, 1.32058
Dipole moment mu (Debye): 4.9688
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 965.5539
Zero-point vibrational energy (Hartree): 0.126172
Internal energy at 0 K (Hartree): -396.844572
Internal energy at 298.15 K (Hartree): -396.837582
Enthalpy at 298.15 K (Hartree): -396.836638
Free energy at 298.15 K (Hartree): -396.87598
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1575.327459014
Atomization energy at 298.15 K (kcal/mol): -1585.161780062
Atomization enthalpy at 298.15 K (kcal/mol): -1594.051700065
Atomization free energy at 298.15 K (kcal/mol): -1465.169509082