Molecule SMILES: c1cnc-2onncc12
Rotational constants A, B, C (GHz): 3.78476, 1.63713, 1.1428
Dipole moment mu (Debye): 4.1808
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.1276
HOMO-LUMO gap (Hartree): 0.1231
Electronic spatial extent r2 (Bohr^2): 953.8145
Zero-point vibrational energy (Hartree): 0.074446
Internal energy at 0 K (Hartree): -431.613869
Internal energy at 298.15 K (Hartree): -431.607826
Enthalpy at 298.15 K (Hartree): -431.606882
Free energy at 298.15 K (Hartree): -431.644077
Heat capacity at 298.15 K (cal/mol K): 24.601
Atomization energy at 0 K (kcal/mol): -1294.568637252
Atomization energy at 298.15 K (kcal/mol): -1301.442370838
Atomization enthalpy at 298.15 K (kcal/mol): -1307.960306821
Atomization free energy at 298.15 K (kcal/mol): -1210.143576392