Molecule SMILES: CC(C)c1cnc(o1)N
Rotational constants A, B, C (GHz): 3.32697, 1.05388, 0.97042
Dipole moment mu (Debye): 1.9745
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1315.5295
Zero-point vibrational energy (Hartree): 0.159756
Internal energy at 0 K (Hartree): -419.257174
Internal energy at 298.15 K (Hartree): -419.247988
Enthalpy at 298.15 K (Hartree): -419.247044
Free energy at 298.15 K (Hartree): -419.29125
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -1845.8246260991
Atomization energy at 298.15 K (kcal/mol): -1856.9465956151
Atomization enthalpy at 298.15 K (kcal/mol): -1867.6155036331
Atomization free energy at 298.15 K (kcal/mol): -1717.336510768