Molecule SMILES: NC(=[NH2+])C1(CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.90564, 0.71573, 0.64752
Dipole moment mu (Debye): 1.6999
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1698.6777
Zero-point vibrational energy (Hartree): 0.122048
Internal energy at 0 K (Hartree): -471.210889
Internal energy at 298.15 K (Hartree): -471.200135
Enthalpy at 298.15 K (Hartree): -471.199191
Free energy at 298.15 K (Hartree): -471.249855
Heat capacity at 298.15 K (cal/mol K): 35.399
Atomization energy at 0 K (kcal/mol): -1531.842967841
Atomization energy at 298.15 K (kcal/mol): -1539.314089995
Atomization enthalpy at 298.15 K (kcal/mol): -1548.204009998
Atomization free energy at 298.15 K (kcal/mol): -1425.915683587