Molecule SMILES: C[NH2+]CC(C=O)=N[O-]
Rotational constants A, B, C (GHz): 4.10811, 1.12048, 0.9023
Dipole moment mu (Debye): 6.5567
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1242.6902
Zero-point vibrational energy (Hartree): 0.129307
Internal energy at 0 K (Hartree): -416.991713
Internal energy at 298.15 K (Hartree): -416.983002
Enthalpy at 298.15 K (Hartree): -416.982058
Free energy at 298.15 K (Hartree): -417.025505
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1446.7602775491
Atomization energy at 298.15 K (kcal/mol): -1455.5134005901
Atomization enthalpy at 298.15 K (kcal/mol): -1464.403948102
Atomization free energy at 298.15 K (kcal/mol): -1340.3360061671