Molecule SMILES: CC(C)c1c(con1)N
Rotational constants A, B, C (GHz): 2.46648, 1.38477, 1.01231
Dipole moment mu (Debye): 3.6999
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1225.5775
Zero-point vibrational energy (Hartree): 0.159074
Internal energy at 0 K (Hartree): -419.205307
Internal energy at 298.15 K (Hartree): -419.195998
Enthalpy at 298.15 K (Hartree): -419.195054
Free energy at 298.15 K (Hartree): -419.239465
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -1813.277616796
Atomization energy at 298.15 K (kcal/mol): -1824.322402705
Atomization enthalpy at 298.15 K (kcal/mol): -1834.9913107231
Atomization free energy at 298.15 K (kcal/mol): -1684.840957203