Molecule SMILES: NC(=[NH2+])C(=N[O-])C1CO1
Rotational constants A, B, C (GHz): 1.93801, 1.70301, 0.96928
Dipole moment mu (Debye): 5.8361
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1376
Electronic spatial extent r2 (Bohr^2): 1170.3807
Zero-point vibrational energy (Hartree): 0.12335
Internal energy at 0 K (Hartree): -471.137692
Internal energy at 298.15 K (Hartree): -471.12881
Enthalpy at 298.15 K (Hartree): -471.127866
Free energy at 298.15 K (Hartree): -471.171407
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1485.911191568
Atomization energy at 298.15 K (kcal/mol): -1494.55701057
Atomization enthalpy at 298.15 K (kcal/mol): -1503.446930573
Atomization free energy at 298.15 K (kcal/mol): -1376.688857555