Molecule SMILES: CC(C)c1nc(no1)N
Rotational constants A, B, C (GHz): 4.07918, 0.97951, 0.9543
Dipole moment mu (Debye): 1.8285
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1324.2709
Zero-point vibrational energy (Hartree): 0.147902
Internal energy at 0 K (Hartree): -435.289417
Internal energy at 298.15 K (Hartree): -435.28033
Enthalpy at 298.15 K (Hartree): -435.279386
Free energy at 298.15 K (Hartree): -435.323878
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1717.453227442
Atomization energy at 298.15 K (kcal/mol): -1727.748140096
Atomization enthalpy at 298.15 K (kcal/mol): -1737.824052109
Atomization free energy at 298.15 K (kcal/mol): -1595.584077043