Molecule SMILES: C1NC11C=CC2NC12
Rotational constants A, B, C (GHz): 4.17126, 2.02191, 1.63506
Dipole moment mu (Debye): 2.11
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 806.3221
Zero-point vibrational energy (Hartree): 0.133011
Internal energy at 0 K (Hartree): -342.730051
Internal energy at 298.15 K (Hartree): -342.723788
Enthalpy at 298.15 K (Hartree): -342.722844
Free energy at 298.15 K (Hartree): -342.760167
Heat capacity at 298.15 K (cal/mol K): 25.457
Atomization energy at 0 K (kcal/mol): -1555.916723117
Atomization energy at 298.15 K (kcal/mol): -1566.2072432081
Atomization enthalpy at 298.15 K (kcal/mol): -1575.09779072
Atomization free energy at 298.15 K (kcal/mol): -1447.697775995