Molecule SMILES: CCc1c(n[nH]c1N)C
Rotational constants A, B, C (GHz): 1.8322, 1.76407, 0.97294
Dipole moment mu (Debye): 2.9462
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1257.4346
Zero-point vibrational energy (Hartree): 0.171293
Internal energy at 0 K (Hartree): -399.362928
Internal energy at 298.15 K (Hartree): -399.352811
Enthalpy at 298.15 K (Hartree): -399.351867
Free energy at 298.15 K (Hartree): -399.398733
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1899.91527439
Atomization energy at 298.15 K (kcal/mol): -1911.341585771
Atomization enthalpy at 298.15 K (kcal/mol): -1922.6034897941
Atomization free energy at 298.15 K (kcal/mol): -1765.7745579871