Molecule SMILES: C1NC11CN2CCN=C12
Rotational constants A, B, C (GHz): 3.92526, 1.33068, 1.10521
Dipole moment mu (Debye): 1.7011
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1113.9276
Zero-point vibrational energy (Hartree): 0.150605
Internal energy at 0 K (Hartree): -398.079522
Internal energy at 298.15 K (Hartree): -398.07219
Enthalpy at 298.15 K (Hartree): -398.071245
Free energy at 298.15 K (Hartree): -398.111298
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1722.41807865
Atomization energy at 298.15 K (kcal/mol): -1733.814897108
Atomization enthalpy at 298.15 K (kcal/mol): -1743.890181612
Atomization free energy at 298.15 K (kcal/mol): -1599.120090258