Molecule SMILES: CC(C)c1ccnn1C
Rotational constants A, B, C (GHz): 2.56716, 1.34616, 1.03239
Dipole moment mu (Debye): 2.6022
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1250.7605
Zero-point vibrational energy (Hartree): 0.183111
Internal energy at 0 K (Hartree): -383.304262
Internal energy at 298.15 K (Hartree): -383.294672
Enthalpy at 298.15 K (Hartree): -383.293728
Free energy at 298.15 K (Hartree): -383.33917
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -2011.7060027401
Atomization energy at 298.15 K (kcal/mol): -2024.3521916171
Atomization enthalpy at 298.15 K (kcal/mol): -2036.207091645
Atomization free energy at 298.15 K (kcal/mol): -1870.6250367971