Molecule SMILES: OCC1(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.22038, 1.65355, 1.15596
Dipole moment mu (Debye): 5.0064
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1084.4452
Zero-point vibrational energy (Hartree): 0.149154
Internal energy at 0 K (Hartree): -476.230396
Internal energy at 298.15 K (Hartree): -476.222132
Enthalpy at 298.15 K (Hartree): -476.221188
Free energy at 298.15 K (Hartree): -476.263247
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1704.6162758291
Atomization energy at 298.15 K (kcal/mol): -1715.42762839
Atomization enthalpy at 298.15 K (kcal/mol): -1725.503540403
Atomization free energy at 298.15 K (kcal/mol): -1581.841002434