Molecule SMILES: CCCc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 5.28943, 0.74288, 0.69308
Dipole moment mu (Debye): 2.26
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1682.8805
Zero-point vibrational energy (Hartree): 0.172513
Internal energy at 0 K (Hartree): -399.362288
Internal energy at 298.15 K (Hartree): -399.352734
Enthalpy at 298.15 K (Hartree): -399.35179
Free energy at 298.15 K (Hartree): -399.397576
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1899.51366863
Atomization energy at 298.15 K (kcal/mol): -1911.2932675781
Atomization enthalpy at 298.15 K (kcal/mol): -1922.555171601
Atomization free energy at 298.15 K (kcal/mol): -1765.0485300741