Molecule SMILES: [NH3+]CC(=O)[N-]CC#N
Rotational constants A, B, C (GHz): 6.79915, 0.86898, 0.8074
Dipole moment mu (Debye): 7.4412
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1352.8159
Zero-point vibrational energy (Hartree): 0.119141
Internal energy at 0 K (Hartree): -395.995078
Internal energy at 298.15 K (Hartree): -395.986543
Enthalpy at 298.15 K (Hartree): -395.985599
Free energy at 298.15 K (Hartree): -396.029792
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1436.943526753
Atomization energy at 298.15 K (kcal/mol): -1444.918538634
Atomization enthalpy at 298.15 K (kcal/mol): -1453.216090141
Atomization free energy at 298.15 K (kcal/mol): -1337.731216308