Molecule SMILES: CCc1c(n(nn1)C)N
Rotational constants A, B, C (GHz): 3.15714, 1.2062, 0.92455
Dipole moment mu (Debye): 4.9044
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1303.5043
Zero-point vibrational energy (Hartree): 0.159691
Internal energy at 0 K (Hartree): -415.395284
Internal energy at 298.15 K (Hartree): -415.385572
Enthalpy at 298.15 K (Hartree): -415.384627
Free energy at 298.15 K (Hartree): -415.430564
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -1771.61478425
Atomization energy at 298.15 K (kcal/mol): -1782.4060565231
Atomization enthalpy at 298.15 K (kcal/mol): -1793.0743370321
Atomization free energy at 298.15 K (kcal/mol): -1643.5219995891