Molecule SMILES: NC(=[NH2+])OCC([O-])=O
Rotational constants A, B, C (GHz): 5.20795, 1.04309, 0.874
Dipole moment mu (Debye): 16.1685
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.1702
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1389
Electronic spatial extent r2 (Bohr^2): 1216.6476
Zero-point vibrational energy (Hartree): 0.104005
Internal energy at 0 K (Hartree): -452.987506
Internal energy at 298.15 K (Hartree): -452.978057
Enthalpy at 298.15 K (Hartree): -452.977113
Free energy at 298.15 K (Hartree): -453.023537
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1307.787114337
Atomization energy at 298.15 K (kcal/mol): -1314.299402739
Atomization enthalpy at 298.15 K (kcal/mol): -1322.003958241
Atomization free energy at 298.15 K (kcal/mol): -1215.882773706