Molecule SMILES: CCc1ncc(cn1)N
Rotational constants A, B, C (GHz): 4.61412, 1.00276, 0.89036
Dipole moment mu (Debye): 3.204
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1342.8691
Zero-point vibrational energy (Hartree): 0.149422
Internal energy at 0 K (Hartree): -398.192617
Internal energy at 298.15 K (Hartree): -398.184027
Enthalpy at 298.15 K (Hartree): -398.183083
Free energy at 298.15 K (Hartree): -398.226738
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1793.386209005
Atomization energy at 298.15 K (kcal/mol): -1803.9936211411
Atomization enthalpy at 298.15 K (kcal/mol): -1814.069533154
Atomization free energy at 298.15 K (kcal/mol): -1671.5597292181