Molecule SMILES: [NH3+]CC(O)[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.28648, 1.13834, 0.88161
Dipole moment mu (Debye): 14.3284
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.1725
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 1312.4397
Zero-point vibrational energy (Hartree): 0.124236
Internal energy at 0 K (Hartree): -434.023921
Internal energy at 298.15 K (Hartree): -434.01451
Enthalpy at 298.15 K (Hartree): -434.013566
Free energy at 298.15 K (Hartree): -434.058834
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1551.194717892
Atomization energy at 298.15 K (kcal/mol): -1559.509212142
Atomization enthalpy at 298.15 K (kcal/mol): -1568.3991321451
Atomization free energy at 298.15 K (kcal/mol): -1442.980163333