Molecule SMILES: [O-]C(=O)CC1=[NH+]CCN1
Rotational constants A, B, C (GHz): 2.65337, 0.90864, 0.83042
Dipole moment mu (Debye): 2.3833
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1430.9132
Zero-point vibrational energy (Hartree): 0.13476
Internal energy at 0 K (Hartree): -455.204167
Internal energy at 298.15 K (Hartree): -455.194151
Enthalpy at 298.15 K (Hartree): -455.193207
Free energy at 298.15 K (Hartree): -455.242235
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1676.229023687
Atomization energy at 298.15 K (kcal/mol): -1685.0524277361
Atomization enthalpy at 298.15 K (kcal/mol): -1694.535343744
Atomization free energy at 298.15 K (kcal/mol): -1563.360862384