Molecule SMILES: CC(C)c1cc([nH]n1)N
Rotational constants A, B, C (GHz): 3.57403, 0.95903, 0.90603
Dipole moment mu (Debye): 3.1321
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1400.4629
Zero-point vibrational energy (Hartree): 0.171824
Internal energy at 0 K (Hartree): -399.359435
Internal energy at 298.15 K (Hartree): -399.349769
Enthalpy at 298.15 K (Hartree): -399.348825
Free energy at 298.15 K (Hartree): -399.39423
Heat capacity at 298.15 K (cal/mol K): 35.79
Atomization energy at 0 K (kcal/mol): -1897.723385453
Atomization energy at 298.15 K (kcal/mol): -1909.432703393
Atomization enthalpy at 298.15 K (kcal/mol): -1920.694607416
Atomization free energy at 298.15 K (kcal/mol): -1762.9488849601