Molecule SMILES: c1cnc[nH]1
Rotational constants A, B, C (GHz): 9.77329, 9.41192, 4.7946
Dipole moment mu (Debye): 3.6193
Isotropic polarizability alpha (Bohr^3): 39.13
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 283.6817
Zero-point vibrational energy (Hartree): 0.071145
Internal energy at 0 K (Hartree): -226.160842
Internal energy at 298.15 K (Hartree): -226.157088
Enthalpy at 298.15 K (Hartree): -226.156144
Free energy at 298.15 K (Hartree): -226.187104
Heat capacity at 298.15 K (cal/mol K): 13.371
Atomization energy at 0 K (kcal/mol): -910.962345408
Atomization energy at 298.15 K (kcal/mol): -916.605533845
Atomization enthalpy at 298.15 K (kcal/mol): -921.346991849
Atomization free energy at 298.15 K (kcal/mol): -854.448257359