Molecule SMILES: c1cnc-2ncc[nH]c12
Rotational constants A, B, C (GHz): 3.91616, 1.77253, 1.22023
Dipole moment mu (Debye): 6.4721
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.146
Electronic spatial extent r2 (Bohr^2): 931.8698
Zero-point vibrational energy (Hartree): 0.106067
Internal energy at 0 K (Hartree): -395.784418
Internal energy at 298.15 K (Hartree): -395.778565
Enthalpy at 298.15 K (Hartree): -395.77762
Free energy at 298.15 K (Hartree): -395.814445
Heat capacity at 298.15 K (cal/mol K): 24.034
Atomization energy at 0 K (kcal/mol): -1537.922902542
Atomization energy at 298.15 K (kcal/mol): -1546.693595835
Atomization enthalpy at 298.15 K (kcal/mol): -1554.396896319
Atomization free energy at 298.15 K (kcal/mol): -1440.269324453