Molecule SMILES: C[NH2+]C(C)C(CO)=N[O-]
Rotational constants A, B, C (GHz): 2.14694, 1.25172, 0.96773
Dipole moment mu (Debye): 8.5961
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.1449
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1320.0269
Zero-point vibrational energy (Hartree): 0.180821
Internal energy at 0 K (Hartree): -457.431408
Internal energy at 298.15 K (Hartree): -457.420905
Enthalpy at 298.15 K (Hartree): -457.419961
Free energy at 298.15 K (Hartree): -457.466872
Heat capacity at 298.15 K (cal/mol K): 37.942
Atomization energy at 0 K (kcal/mol): -1818.1395565281
Atomization energy at 298.15 K (kcal/mol): -1830.2115746701
Atomization enthalpy at 298.15 K (kcal/mol): -1842.0664746981
Atomization free energy at 298.15 K (kcal/mol): -1676.8954382451