Molecule SMILES: C[NH2+]CCOCC([O-])=O
Rotational constants A, B, C (GHz): 2.27453, 1.15743, 0.84537
Dipole moment mu (Debye): 6.1521
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1393.7144
Zero-point vibrational energy (Hartree): 0.169998
Internal energy at 0 K (Hartree): -477.438233
Internal energy at 298.15 K (Hartree): -477.428403
Enthalpy at 298.15 K (Hartree): -477.427459
Free energy at 298.15 K (Hartree): -477.473885
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1834.6932439481
Atomization energy at 298.15 K (kcal/mol): -1846.2990229031
Atomization enthalpy at 298.15 K (kcal/mol): -1857.5609269261
Atomization free energy at 298.15 K (kcal/mol): -1700.30466149