Molecule SMILES: c1c(nn(n1)CC#N)O
Rotational constants A, B, C (GHz): 4.02746, 1.02259, 0.91767
Dipole moment mu (Debye): 3.2321
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1216.4507
Zero-point vibrational energy (Hartree): 0.090788
Internal energy at 0 K (Hartree): -448.93225
Internal energy at 298.15 K (Hartree): -448.924587
Enthalpy at 298.15 K (Hartree): -448.923643
Free energy at 298.15 K (Hartree): -448.965664
Heat capacity at 298.15 K (cal/mol K): 27.145
Atomization energy at 0 K (kcal/mol): -1345.408788923
Atomization energy at 298.15 K (kcal/mol): -1352.153883164
Atomization enthalpy at 298.15 K (kcal/mol): -1359.264815152
Atomization free energy at 298.15 K (kcal/mol): -1256.001934112