Molecule SMILES: NC1=C(C=CN1)C1CN1
Rotational constants A, B, C (GHz): 2.93389, 1.38006, 0.99329
Dipole moment mu (Debye): 3.3182
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1176.7792
Zero-point vibrational energy (Hartree): 0.150468
Internal energy at 0 K (Hartree): -398.128405
Internal energy at 298.15 K (Hartree): -398.120016
Enthalpy at 298.15 K (Hartree): -398.119072
Free energy at 298.15 K (Hartree): -398.161601
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1753.092601097
Atomization energy at 298.15 K (kcal/mol): -1763.8261425421
Atomization enthalpy at 298.15 K (kcal/mol): -1773.902054555
Atomization free energy at 298.15 K (kcal/mol): -1630.685675485