Molecule SMILES: c1c(nn[nH]1)OCC#N
Rotational constants A, B, C (GHz): 7.76971, 0.79812, 0.72705
Dipole moment mu (Debye): 4.9894
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1414.3766
Zero-point vibrational energy (Hartree): 0.090454
Internal energy at 0 K (Hartree): -448.916204
Internal energy at 298.15 K (Hartree): -448.908543
Enthalpy at 298.15 K (Hartree): -448.907599
Free energy at 298.15 K (Hartree): -448.949698
Heat capacity at 298.15 K (cal/mol K): 26.643
Atomization energy at 0 K (kcal/mol): -1335.339779509
Atomization energy at 298.15 K (kcal/mol): -1342.086128768
Atomization enthalpy at 298.15 K (kcal/mol): -1349.197060756
Atomization free energy at 298.15 K (kcal/mol): -1245.983125418