Molecule SMILES: CC1[NH2+]C(C1O)C([O-])=O
Rotational constants A, B, C (GHz): 2.98313, 1.16392, 0.92061
Dipole moment mu (Debye): 4.0877
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1261.9885
Zero-point vibrational energy (Hartree): 0.147379
Internal energy at 0 K (Hartree): -476.238265
Internal energy at 298.15 K (Hartree): -476.229222
Enthalpy at 298.15 K (Hartree): -476.228278
Free energy at 298.15 K (Hartree): -476.272571
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1709.5541441501
Atomization energy at 298.15 K (kcal/mol): -1719.8766672
Atomization enthalpy at 298.15 K (kcal/mol): -1729.9525792131
Atomization free energy at 298.15 K (kcal/mol): -1587.6918963501