Molecule SMILES: Cc1c[nH]c(c1C)N
Rotational constants A, B, C (GHz): 3.21773, 1.919, 1.22818
Dipole moment mu (Debye): 0.928
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 994.5622
Zero-point vibrational energy (Hartree): 0.153921
Internal energy at 0 K (Hartree): -344.029094
Internal energy at 298.15 K (Hartree): -344.01999
Enthalpy at 298.15 K (Hartree): -344.019046
Free energy at 298.15 K (Hartree): -344.06313
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1743.22627709
Atomization energy at 298.15 K (kcal/mol): -1753.5111496
Atomization enthalpy at 298.15 K (kcal/mol): -1763.587689122
Atomization free energy at 298.15 K (kcal/mol): -1624.096203476