Molecule SMILES: C1NC11CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.5722, 1.3597, 1.13091
Dipole moment mu (Debye): 1.0801
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1108.4816
Zero-point vibrational energy (Hartree): 0.162521
Internal energy at 0 K (Hartree): -382.027916
Internal energy at 298.15 K (Hartree): -382.020528
Enthalpy at 298.15 K (Hartree): -382.019584
Free energy at 298.15 K (Hartree): -382.059962
Heat capacity at 298.15 K (cal/mol K): 29.881
Atomization energy at 0 K (kcal/mol): -1838.63902054
Atomization energy at 298.15 K (kcal/mol): -1850.8898787471
Atomization enthalpy at 298.15 K (kcal/mol): -1861.558786765
Atomization free energy at 298.15 K (kcal/mol): -1709.133085611