Molecule SMILES: [NH3+]CCC1=N[N-]C(=O)O1
Rotational constants A, B, C (GHz): 4.15187, 0.89834, 0.76036
Dipole moment mu (Debye): 7.0738
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1430.4432
Zero-point vibrational energy (Hartree): 0.124411
Internal energy at 0 K (Hartree): -471.22923
Internal energy at 298.15 K (Hartree): -471.220028
Enthalpy at 298.15 K (Hartree): -471.219083
Free energy at 298.15 K (Hartree): -471.264074
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1543.35211041
Atomization energy at 298.15 K (kcal/mol): -1551.7971265321
Atomization enthalpy at 298.15 K (kcal/mol): -1560.6864190261
Atomization free energy at 298.15 K (kcal/mol): -1434.8382340581