Molecule SMILES: CC(C)c1cnc[nH]1
Rotational constants A, B, C (GHz): 4.35772, 1.48754, 1.20994
Dipole moment mu (Debye): 3.7673
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1025.3952
Zero-point vibrational energy (Hartree): 0.155468
Internal energy at 0 K (Hartree): -344.033316
Internal energy at 298.15 K (Hartree): -344.025359
Enthalpy at 298.15 K (Hartree): -344.024415
Free energy at 298.15 K (Hartree): -344.065932
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1745.8756200881
Atomization energy at 298.15 K (kcal/mol): -1756.880245421
Atomization enthalpy at 298.15 K (kcal/mol): -1766.956784943
Atomization free energy at 298.15 K (kcal/mol): -1625.854483694