Molecule SMILES: C(C#N)n1nc(nn1)O
Rotational constants A, B, C (GHz): 4.34943, 1.01846, 0.91031
Dipole moment mu (Debye): 3.017
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1200.7243
Zero-point vibrational energy (Hartree): 0.078818
Internal energy at 0 K (Hartree): -464.971968
Internal energy at 298.15 K (Hartree): -464.964515
Enthalpy at 298.15 K (Hartree): -464.96357
Free energy at 298.15 K (Hartree): -465.005066
Heat capacity at 298.15 K (cal/mol K): 26.042
Atomization energy at 0 K (kcal/mol): -1221.728020041
Atomization energy at 298.15 K (kcal/mol): -1227.715710919
Atomization enthalpy at 298.15 K (kcal/mol): -1234.233019393
Atomization free energy at 298.15 K (kcal/mol): -1138.500246353