Molecule SMILES: [NH3+]C1CC(=O)[N-]C1C#N
Rotational constants A, B, C (GHz): 3.36573, 1.25234, 1.08183
Dipole moment mu (Debye): 8.7159
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1101.4073
Zero-point vibrational energy (Hartree): 0.125505
Internal energy at 0 K (Hartree): -434.040485
Internal energy at 298.15 K (Hartree): -434.032579
Enthalpy at 298.15 K (Hartree): -434.031635
Free energy at 298.15 K (Hartree): -434.072972
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1561.588776968
Atomization energy at 298.15 K (kcal/mol): -1570.8476722631
Atomization enthalpy at 298.15 K (kcal/mol): -1579.7375922661
Atomization free energy at 298.15 K (kcal/mol): -1451.8518855751