Molecule SMILES: CC(C)c1c[nH]cc1N
Rotational constants A, B, C (GHz): 2.44216, 1.33819, 0.98672
Dipole moment mu (Debye): 1.7976
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1279.8479
Zero-point vibrational energy (Hartree): 0.183126
Internal energy at 0 K (Hartree): -383.308365
Internal energy at 298.15 K (Hartree): -383.298506
Enthalpy at 298.15 K (Hartree): -383.297562
Free energy at 298.15 K (Hartree): -383.342891
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -2014.280672167
Atomization energy at 298.15 K (kcal/mol): -2026.758061123
Atomization enthalpy at 298.15 K (kcal/mol): -2038.612961151
Atomization free energy at 298.15 K (kcal/mol): -1872.9599977861