Molecule SMILES: Cc1c(cn(n1)C)N
Rotational constants A, B, C (GHz): 3.65214, 1.75069, 1.20355
Dipole moment mu (Debye): 2.3548
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1004.295
Zero-point vibrational energy (Hartree): 0.142765
Internal energy at 0 K (Hartree): -360.06595
Internal energy at 298.15 K (Hartree): -360.057247
Enthalpy at 298.15 K (Hartree): -360.056302
Free energy at 298.15 K (Hartree): -360.099296
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1617.74957745
Atomization energy at 298.15 K (kcal/mol): -1627.396900816
Atomization enthalpy at 298.15 K (kcal/mol): -1636.879816824
Atomization free energy at 298.15 K (kcal/mol): -1504.563896593