Molecule SMILES: C[NH+](C)CC(C=O)=N[O-]
Rotational constants A, B, C (GHz): 3.00022, 0.91454, 0.81689
Dipole moment mu (Debye): 6.4774
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1469.2284
Zero-point vibrational energy (Hartree): 0.156814
Internal energy at 0 K (Hartree): -456.275403
Internal energy at 298.15 K (Hartree): -456.26541
Enthalpy at 298.15 K (Hartree): -456.264466
Free energy at 298.15 K (Hartree): -456.310828
Heat capacity at 298.15 K (cal/mol K): 35.044
Atomization energy at 0 K (kcal/mol): -1720.5876348971
Atomization energy at 298.15 K (kcal/mol): -1731.202577141
Atomization enthalpy at 298.15 K (kcal/mol): -1741.8714851591
Atomization free energy at 298.15 K (kcal/mol): -1592.6900055351