Molecule SMILES: c1c(nco1)CC#N
Rotational constants A, B, C (GHz): 6.43649, 1.33109, 1.11049
Dipole moment mu (Debye): 2.7651
Isotropic polarizability alpha (Bohr^3): 58.63
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 964.9434
Zero-point vibrational energy (Hartree): 0.085446
Internal energy at 0 K (Hartree): -377.565209
Internal energy at 298.15 K (Hartree): -377.558622
Enthalpy at 298.15 K (Hartree): -377.557677
Free energy at 298.15 K (Hartree): -377.596865
Heat capacity at 298.15 K (cal/mol K): 23.085
Atomization energy at 0 K (kcal/mol): -1316.486271604
Atomization energy at 298.15 K (kcal/mol): -1323.0186402941
Atomization enthalpy at 298.15 K (kcal/mol): -1329.536576277
Atomization free energy at 298.15 K (kcal/mol): -1235.719588214