Molecule SMILES: c1nc(on1)OCC#N
Rotational constants A, B, C (GHz): 7.87484, 0.82739, 0.75226
Dipole moment mu (Debye): 2.2323
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1362.9516
Zero-point vibrational energy (Hartree): 0.077935
Internal energy at 0 K (Hartree): -468.795118
Internal energy at 298.15 K (Hartree): -468.787624
Enthalpy at 298.15 K (Hartree): -468.786679
Free energy at 298.15 K (Hartree): -468.82855
Heat capacity at 298.15 K (cal/mol K): 25.418
Atomization energy at 0 K (kcal/mol): -1271.62816323
Atomization energy at 298.15 K (kcal/mol): -1277.590753748
Atomization enthalpy at 298.15 K (kcal/mol): -1284.108062222
Atomization free energy at 298.15 K (kcal/mol): -1188.970167714