Molecule SMILES: C[NH2+]CC(CC#N)=N[O-]
Rotational constants A, B, C (GHz): 1.98831, 1.22992, 0.84705
Dipole moment mu (Debye): 8.2679
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.1509
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1372.1477
Zero-point vibrational energy (Hartree): 0.145805
Internal energy at 0 K (Hartree): -435.173912
Internal energy at 298.15 K (Hartree): -435.16382
Enthalpy at 298.15 K (Hartree): -435.162876
Free energy at 298.15 K (Hartree): -435.209528
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1644.972800397
Atomization energy at 298.15 K (kcal/mol): -1654.6370665061
Atomization enthalpy at 298.15 K (kcal/mol): -1664.712978519
Atomization free energy at 298.15 K (kcal/mol): -1523.8284228931