Molecule SMILES: C[NH2+]CC(OC)C([O-])=O
Rotational constants A, B, C (GHz): 2.52799, 1.06684, 0.8327
Dipole moment mu (Debye): 13.8195
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1416.7013
Zero-point vibrational energy (Hartree): 0.169704
Internal energy at 0 K (Hartree): -477.375159
Internal energy at 298.15 K (Hartree): -477.364782
Enthalpy at 298.15 K (Hartree): -477.363838
Free energy at 298.15 K (Hartree): -477.411477
Heat capacity at 298.15 K (cal/mol K): 36.143
Atomization energy at 0 K (kcal/mol): -1795.1137412821
Atomization energy at 298.15 K (kcal/mol): -1806.376272814
Atomization enthalpy at 298.15 K (kcal/mol): -1817.638176837
Atomization free energy at 298.15 K (kcal/mol): -1661.143079818