Molecule SMILES: NC=[NH+]CC(=O)[CH-]C=O
Rotational constants A, B, C (GHz): 6.36321, 0.57946, 0.55402
Dipole moment mu (Debye): 9.5406
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1919.8702
Zero-point vibrational energy (Hartree): 0.13433
Internal energy at 0 K (Hartree): -455.166315
Internal energy at 298.15 K (Hartree): -455.156512
Enthalpy at 298.15 K (Hartree): -455.155568
Free energy at 298.15 K (Hartree): -455.202044
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1652.476553019
Atomization energy at 298.15 K (kcal/mol): -1661.4336164851
Atomization enthalpy at 298.15 K (kcal/mol): -1670.916532493
Atomization free energy at 298.15 K (kcal/mol): -1538.140648165