Molecule SMILES: [O-]C(=O)C1CNC(=[NH2+])N1
Rotational constants A, B, C (GHz): 3.28595, 1.2357, 0.99564
Dipole moment mu (Debye): 6.0632
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1157.2843
Zero-point vibrational energy (Hartree): 0.127035
Internal energy at 0 K (Hartree): -471.264221
Internal energy at 298.15 K (Hartree): -471.256188
Enthalpy at 298.15 K (Hartree): -471.255244
Free energy at 298.15 K (Hartree): -471.297312
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1565.3092778291
Atomization energy at 298.15 K (kcal/mol): -1574.4878519721
Atomization enthalpy at 298.15 K (kcal/mol): -1583.377771975
Atomization free energy at 298.15 K (kcal/mol): -1455.6953782