Molecule SMILES: [NH3+]CC1[N-]C(=O)C1C#N
Rotational constants A, B, C (GHz): 1.86085, 0.68816, 0.56075
Dipole moment mu (Debye): 5.7668
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1911.3703
Zero-point vibrational energy (Hartree): 0.120672
Internal energy at 0 K (Hartree): -434.100705
Internal energy at 298.15 K (Hartree): -434.089729
Enthalpy at 298.15 K (Hartree): -434.088785
Free energy at 298.15 K (Hartree): -434.14218
Heat capacity at 298.15 K (cal/mol K): 35.163
Atomization energy at 0 K (kcal/mol): -1599.377368948
Atomization energy at 298.15 K (kcal/mol): -1606.709811613
Atomization enthalpy at 298.15 K (kcal/mol): -1615.599731616
Atomization free energy at 298.15 K (kcal/mol): -1495.280528447