Molecule SMILES: N=C1CC(O1)C#N
Rotational constants A, B, C (GHz): 8.16794, 1.69622, 1.6012
Dipole moment mu (Debye): 2.7802
Isotropic polarizability alpha (Bohr^3): 53.21
HOMO energy (Hartree): -0.2928
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 736.5782
Zero-point vibrational energy (Hartree): 0.078945
Internal energy at 0 K (Hartree): -339.438949
Internal energy at 298.15 K (Hartree): -339.432887
Enthalpy at 298.15 K (Hartree): -339.431943
Free energy at 298.15 K (Hartree): -339.46916
Heat capacity at 298.15 K (cal/mol K): 21.428
Atomization energy at 0 K (kcal/mol): -1141.105036212
Atomization energy at 298.15 K (kcal/mol): -1147.077666874
Atomization enthalpy at 298.15 K (kcal/mol): -1153.00386187
Atomization free energy at 298.15 K (kcal/mol): -1068.558720722