Molecule SMILES: C[NH2+]C(COC)C([O-])=O
Rotational constants A, B, C (GHz): 1.68648, 1.50119, 1.00932
Dipole moment mu (Debye): 3.9769
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1281.7766
Zero-point vibrational energy (Hartree): 0.169872
Internal energy at 0 K (Hartree): -477.43648
Internal energy at 298.15 K (Hartree): -477.4262
Enthalpy at 298.15 K (Hartree): -477.425255
Free energy at 298.15 K (Hartree): -477.472803
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1833.5932206711
Atomization energy at 298.15 K (kcal/mol): -1844.916620576
Atomization enthalpy at 298.15 K (kcal/mol): -1856.1778970901
Atomization free energy at 298.15 K (kcal/mol): -1699.625696752