Molecule SMILES: [NH3+]CCC1OC1C([O-])=O
Rotational constants A, B, C (GHz): 2.69751, 1.26307, 1.07028
Dipole moment mu (Debye): 6.0664
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1172.5666
Zero-point vibrational energy (Hartree): 0.148135
Internal energy at 0 K (Hartree): -476.232425
Internal energy at 298.15 K (Hartree): -476.223824
Enthalpy at 298.15 K (Hartree): -476.22288
Free energy at 298.15 K (Hartree): -476.265721
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1705.8894915901
Atomization energy at 298.15 K (kcal/mol): -1716.489373618
Atomization enthalpy at 298.15 K (kcal/mol): -1726.565285631
Atomization free energy at 298.15 K (kcal/mol): -1583.3934597