Molecule SMILES: NC(=[NH2+])C1NC1C([O-])=O
Rotational constants A, B, C (GHz): 2.66173, 1.62421, 1.30825
Dipole moment mu (Debye): 3.1944
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 989.6993
Zero-point vibrational energy (Hartree): 0.125768
Internal energy at 0 K (Hartree): -471.213793
Internal energy at 298.15 K (Hartree): -471.205807
Enthalpy at 298.15 K (Hartree): -471.204863
Free energy at 298.15 K (Hartree): -471.246032
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1533.665253977
Atomization energy at 298.15 K (kcal/mol): -1542.873321043
Atomization enthalpy at 298.15 K (kcal/mol): -1551.763241046
Atomization free energy at 298.15 K (kcal/mol): -1423.51671668