Molecule SMILES: CCc1c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 2.88729, 1.2432, 0.9399
Dipole moment mu (Debye): 2.0866
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1279.6096
Zero-point vibrational energy (Hartree): 0.161129
Internal energy at 0 K (Hartree): -415.407528
Internal energy at 298.15 K (Hartree): -415.397912
Enthalpy at 298.15 K (Hartree): -415.396968
Free energy at 298.15 K (Hartree): -415.442045
Heat capacity at 298.15 K (cal/mol K): 35.464
Atomization energy at 0 K (kcal/mol): -1779.298004446
Atomization energy at 298.15 K (kcal/mol): -1790.149517583
Atomization enthalpy at 298.15 K (kcal/mol): -1800.818425601
Atomization free energy at 298.15 K (kcal/mol): -1650.7264304181