Molecule SMILES: c1[nH]c(c(n1)CO)C#N
Rotational constants A, B, C (GHz): 2.24277, 1.74508, 0.99016
Dipole moment mu (Debye): 4.1322
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1100.7082
Zero-point vibrational energy (Hartree): 0.102787
Internal energy at 0 K (Hartree): -432.914482
Internal energy at 298.15 K (Hartree): -432.906421
Enthalpy at 298.15 K (Hartree): -432.905477
Free energy at 298.15 K (Hartree): -432.948112
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1482.8633803551
Atomization energy at 298.15 K (kcal/mol): -1490.247906267
Atomization enthalpy at 298.15 K (kcal/mol): -1497.95183426
Atomization free energy at 298.15 K (kcal/mol): -1387.214693521