Molecule SMILES: [O-]C(=O)CCNC=[NH2+]
Rotational constants A, B, C (GHz): 7.65518, 0.72516, 0.68743
Dipole moment mu (Debye): 18.6915
Isotropic polarizability alpha (Bohr^3): 90.78
HOMO energy (Hartree): -0.1521
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.0766
Electronic spatial extent r2 (Bohr^2): 1549.8064
Zero-point vibrational energy (Hartree): 0.128928
Internal energy at 0 K (Hartree): -417.034102
Internal energy at 298.15 K (Hartree): -417.024885
Enthalpy at 298.15 K (Hartree): -417.023941
Free energy at 298.15 K (Hartree): -417.069396
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1473.3597565501
Atomization energy at 298.15 K (kcal/mol): -1481.795360037
Atomization enthalpy at 298.15 K (kcal/mol): -1490.685907549
Atomization free energy at 298.15 K (kcal/mol): -1367.878003686