Molecule SMILES: [NH3+]CCCOCC([O-])=O
Rotational constants A, B, C (GHz): 2.04878, 1.47065, 1.0567
Dipole moment mu (Debye): 3.5471
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1205.089
Zero-point vibrational energy (Hartree): 0.171098
Internal energy at 0 K (Hartree): -477.431414
Internal energy at 298.15 K (Hartree): -477.421921
Enthalpy at 298.15 K (Hartree): -477.420977
Free energy at 298.15 K (Hartree): -477.465855
Heat capacity at 298.15 K (cal/mol K): 34.886
Atomization energy at 0 K (kcal/mol): -1830.4142600771
Atomization energy at 298.15 K (kcal/mol): -1842.2315095651
Atomization enthalpy at 298.15 K (kcal/mol): -1853.4934135881
Atomization free energy at 298.15 K (kcal/mol): -1695.26576422