Molecule SMILES: CN(C)c1c([nH]nn1)N
Rotational constants A, B, C (GHz): 2.61333, 1.37302, 1.09676
Dipole moment mu (Debye): 4.329
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1165.6502
Zero-point vibrational energy (Hartree): 0.148583
Internal energy at 0 K (Hartree): -431.426744
Internal energy at 298.15 K (Hartree): -431.417574
Enthalpy at 298.15 K (Hartree): -431.41663
Free energy at 298.15 K (Hartree): -431.461029
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1642.752046046
Atomization energy at 298.15 K (kcal/mol): -1652.994247944
Atomization enthalpy at 298.15 K (kcal/mol): -1663.070159957
Atomization free energy at 298.15 K (kcal/mol): -1520.412263897