Molecule SMILES: CC[NH2+]CC(C=O)=N[O-]
Rotational constants A, B, C (GHz): 3.01402, 0.8309, 0.72954
Dipole moment mu (Debye): 6.8626
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1598.0032
Zero-point vibrational energy (Hartree): 0.157615
Internal energy at 0 K (Hartree): -456.283386
Internal energy at 298.15 K (Hartree): -456.273383
Enthalpy at 298.15 K (Hartree): -456.272439
Free energy at 298.15 K (Hartree): -456.319398
Heat capacity at 298.15 K (cal/mol K): 34.752
Atomization energy at 0 K (kcal/mol): -1725.5970392441
Atomization energy at 298.15 K (kcal/mol): -1736.2057063981
Atomization enthalpy at 298.15 K (kcal/mol): -1746.8746144161
Atomization free energy at 298.15 K (kcal/mol): -1598.0677576651