Molecule SMILES: C(C#N)c1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 6.16387, 0.93288, 0.81431
Dipole moment mu (Debye): 2.9729
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1279.4808
Zero-point vibrational energy (Hartree): 0.091192
Internal energy at 0 K (Hartree): -448.969162
Internal energy at 298.15 K (Hartree): -448.961453
Enthalpy at 298.15 K (Hartree): -448.960509
Free energy at 298.15 K (Hartree): -449.002433
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1368.571401131
Atomization energy at 298.15 K (kcal/mol): -1375.287629958
Atomization enthalpy at 298.15 K (kcal/mol): -1382.398561946
Atomization free energy at 298.15 K (kcal/mol): -1279.074812533