Molecule SMILES: CC(C)c1c([nH]nn1)N
Rotational constants A, B, C (GHz): 2.53633, 1.28985, 1.04871
Dipole moment mu (Debye): 4.8357
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1229.2304
Zero-point vibrational energy (Hartree): 0.159971
Internal energy at 0 K (Hartree): -415.394528
Internal energy at 298.15 K (Hartree): -415.385126
Enthalpy at 298.15 K (Hartree): -415.384182
Free energy at 298.15 K (Hartree): -415.429134
Heat capacity at 298.15 K (cal/mol K): 34.476
Atomization energy at 0 K (kcal/mol): -1771.140387446
Atomization energy at 298.15 K (kcal/mol): -1782.1261875091
Atomization enthalpy at 298.15 K (kcal/mol): -1792.7950955271
Atomization free energy at 298.15 K (kcal/mol): -1642.624661719