Molecule SMILES: CC[NH2+]CC(CO)=N[O-]
Rotational constants A, B, C (GHz): 2.69781, 0.8735, 0.82341
Dipole moment mu (Debye): 9.2336
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.1434
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.1564
Electronic spatial extent r2 (Bohr^2): 1533.942
Zero-point vibrational energy (Hartree): 0.181595
Internal energy at 0 K (Hartree): -457.430588
Internal energy at 298.15 K (Hartree): -457.420291
Enthalpy at 298.15 K (Hartree): -457.419347
Free energy at 298.15 K (Hartree): -457.466619
Heat capacity at 298.15 K (cal/mol K): 36.944
Atomization energy at 0 K (kcal/mol): -1817.6249991481
Atomization energy at 298.15 K (kcal/mol): -1829.8262841441
Atomization enthalpy at 298.15 K (kcal/mol): -1841.6811841721
Atomization free energy at 298.15 K (kcal/mol): -1676.7366784681