Molecule SMILES: CC(=O)[C-](OC=[NH2+])C=O
Rotational constants A, B, C (GHz): 2.29514, 1.45141, 0.93696
Dipole moment mu (Debye): 5.2991
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1214.94
Zero-point vibrational energy (Hartree): 0.122596
Internal energy at 0 K (Hartree): -475.043317
Internal energy at 298.15 K (Hartree): -475.034349
Enthalpy at 298.15 K (Hartree): -475.033405
Free energy at 298.15 K (Hartree): -475.077626
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1587.5651395321
Atomization energy at 298.15 K (kcal/mol): -1596.157620269
Atomization enthalpy at 298.15 K (kcal/mol): -1605.047540272
Atomization free energy at 298.15 K (kcal/mol): -1479.0757360311