Molecule SMILES: CN1Cc2c(nn[nH]2)C1
Rotational constants A, B, C (GHz): 4.79497, 1.23819, 1.01004
Dipole moment mu (Debye): 4.4817
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1144.106
Zero-point vibrational energy (Hartree): 0.13889
Internal energy at 0 K (Hartree): -414.167185
Internal energy at 298.15 K (Hartree): -414.159772
Enthalpy at 298.15 K (Hartree): -414.158827
Free energy at 298.15 K (Hartree): -414.199056
Heat capacity at 298.15 K (cal/mol K): 28.151
Atomization energy at 0 K (kcal/mol): -1628.8232287731
Atomization energy at 298.15 K (kcal/mol): -1639.280038749
Atomization enthalpy at 298.15 K (kcal/mol): -1648.762327248
Atomization free energy at 298.15 K (kcal/mol): -1511.962227703