Molecule SMILES: N#CC1NC2C3NC2C13
Rotational constants A, B, C (GHz): 4.22922, 1.29948, 1.18129
Dipole moment mu (Debye): 4.0766
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1031.2962
Zero-point vibrational energy (Hartree): 0.127821
Internal energy at 0 K (Hartree): -396.862591
Internal energy at 298.15 K (Hartree): -396.855994
Enthalpy at 298.15 K (Hartree): -396.85505
Free energy at 298.15 K (Hartree): -396.893769
Heat capacity at 298.15 K (cal/mol K): 26.343
Atomization energy at 0 K (kcal/mol): -1586.634543685
Atomization energy at 298.15 K (kcal/mol): -1596.71547577
Atomization enthalpy at 298.15 K (kcal/mol): -1605.605395773
Atomization free energy at 298.15 K (kcal/mol): -1476.332266683