Molecule SMILES: c1c(nc(=O)on1)C#N
Rotational constants A, B, C (GHz): 3.76793, 1.28268, 0.95692
Dipole moment mu (Debye): 3.0226
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.307
LUMO energy (Hartree): -0.1542
HOMO-LUMO gap (Hartree): 0.1528
Electronic spatial extent r2 (Bohr^2): 1074.2455
Zero-point vibrational energy (Hartree): 0.05368
Internal energy at 0 K (Hartree): -467.593856
Internal energy at 298.15 K (Hartree): -467.586855
Enthalpy at 298.15 K (Hartree): -467.58591
Free energy at 298.15 K (Hartree): -467.626317
Heat capacity at 298.15 K (cal/mol K): 24.364
Atomization energy at 0 K (kcal/mol): -1145.6770667861
Atomization energy at 298.15 K (kcal/mol): -1150.171913753
Atomization enthalpy at 298.15 K (kcal/mol): -1155.503230217
Atomization free energy at 298.15 K (kcal/mol): -1075.780721803