Molecule SMILES: CC(C)c1conc1N
Rotational constants A, B, C (GHz): 2.54514, 1.33435, 0.98683
Dipole moment mu (Debye): 3.4936
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1241.4942
Zero-point vibrational energy (Hartree): 0.159424
Internal energy at 0 K (Hartree): -419.212272
Internal energy at 298.15 K (Hartree): -419.203151
Enthalpy at 298.15 K (Hartree): -419.202207
Free energy at 298.15 K (Hartree): -419.246097
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -1817.6482169811
Atomization energy at 298.15 K (kcal/mol): -1828.810974582
Atomization enthalpy at 298.15 K (kcal/mol): -1839.4798826
Atomization free energy at 298.15 K (kcal/mol): -1689.0025968911