Molecule SMILES: [NH3+]CCOCCC([O-])=O
Rotational constants A, B, C (GHz): 3.15517, 0.7799, 0.69111
Dipole moment mu (Debye): 17.5154
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.1531
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.129
Electronic spatial extent r2 (Bohr^2): 1633.2573
Zero-point vibrational energy (Hartree): 0.169386
Internal energy at 0 K (Hartree): -477.349951
Internal energy at 298.15 K (Hartree): -477.339645
Enthalpy at 298.15 K (Hartree): -477.338701
Free energy at 298.15 K (Hartree): -477.387409
Heat capacity at 298.15 K (cal/mol K): 35.75
Atomization energy at 0 K (kcal/mol): -1779.2954944101
Atomization energy at 298.15 K (kcal/mol): -1790.6025790811
Atomization enthalpy at 298.15 K (kcal/mol): -1801.8644831041
Atomization free energy at 298.15 K (kcal/mol): -1646.0401932061