Molecule SMILES: Cc1c(nn(n1)C)N
Rotational constants A, B, C (GHz): 3.61193, 1.84092, 1.24062
Dipole moment mu (Debye): 1.212
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 968.5434
Zero-point vibrational energy (Hartree): 0.131439
Internal energy at 0 K (Hartree): -376.117896
Internal energy at 298.15 K (Hartree): -376.109409
Enthalpy at 298.15 K (Hartree): -376.108465
Free energy at 298.15 K (Hartree): -376.151773
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1501.74198862
Atomization energy at 298.15 K (kcal/mol): -1510.635673677
Atomization enthalpy at 298.15 K (kcal/mol): -1519.526221189
Atomization free energy at 298.15 K (kcal/mol): -1395.266889009