Molecule SMILES: OCCNC(=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 3.23307, 0.88161, 0.70968
Dipole moment mu (Debye): 9.5989
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1523.6541
Zero-point vibrational energy (Hartree): 0.135115
Internal energy at 0 K (Hartree): -492.317172
Internal energy at 298.15 K (Hartree): -492.307424
Enthalpy at 298.15 K (Hartree): -492.30648
Free energy at 298.15 K (Hartree): -492.352875
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -1610.4648254691
Atomization energy at 298.15 K (kcal/mol): -1619.4557744211
Atomization enthalpy at 298.15 K (kcal/mol): -1628.938690429
Atomization free energy at 298.15 K (kcal/mol): -1495.856581709