Molecule SMILES: c1[nH]c(=O)n(n1)CC#N
Rotational constants A, B, C (GHz): 3.13014, 1.28098, 1.01806
Dipole moment mu (Debye): 5.0171
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1106.229
Zero-point vibrational energy (Hartree): 0.091154
Internal energy at 0 K (Hartree): -448.972183
Internal energy at 298.15 K (Hartree): -448.964532
Enthalpy at 298.15 K (Hartree): -448.963588
Free energy at 298.15 K (Hartree): -449.005466
Heat capacity at 298.15 K (cal/mol K): 26.973
Atomization energy at 0 K (kcal/mol): -1370.46710582
Atomization energy at 298.15 K (kcal/mol): -1377.219730169
Atomization enthalpy at 298.15 K (kcal/mol): -1384.330662157
Atomization free energy at 298.15 K (kcal/mol): -1280.97804733