Molecule SMILES: [NH2+]=C1OC(=O)O[C-]1C=O
Rotational constants A, B, C (GHz): 2.52674, 1.49078, 0.93808
Dipole moment mu (Debye): 6.8194
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1122.1469
Zero-point vibrational energy (Hartree): 0.076755
Internal energy at 0 K (Hartree): -509.818496
Internal energy at 298.15 K (Hartree): -509.810775
Enthalpy at 298.15 K (Hartree): -509.809831
Free energy at 298.15 K (Hartree): -509.850989
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1310.4973257081
Atomization energy at 298.15 K (kcal/mol): -1316.317471683
Atomization enthalpy at 298.15 K (kcal/mol): -1322.835407666
Atomization free energy at 298.15 K (kcal/mol): -1227.354265735