Molecule SMILES: c1nc(no1)OCC#N
Rotational constants A, B, C (GHz): 7.88407, 0.8116, 0.73925
Dipole moment mu (Debye): 3.8029
Isotropic polarizability alpha (Bohr^3): 60.89
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1380.687
Zero-point vibrational energy (Hartree): 0.078162
Internal energy at 0 K (Hartree): -468.796234
Internal energy at 298.15 K (Hartree): -468.788852
Enthalpy at 298.15 K (Hartree): -468.787908
Free energy at 298.15 K (Hartree): -468.829359
Heat capacity at 298.15 K (cal/mol K): 25.263
Atomization energy at 0 K (kcal/mol): -1272.328463274
Atomization energy at 298.15 K (kcal/mol): -1278.3613348
Atomization enthalpy at 298.15 K (kcal/mol): -1284.879270783
Atomization free energy at 298.15 K (kcal/mol): -1189.4778224951