Molecule SMILES: [NH3+]C1(CCOC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.94982, 1.28265, 1.14272
Dipole moment mu (Debye): 4.1033
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1115.6645
Zero-point vibrational energy (Hartree): 0.149534
Internal energy at 0 K (Hartree): -476.258467
Internal energy at 298.15 K (Hartree): -476.250108
Enthalpy at 298.15 K (Hartree): -476.249163
Free energy at 298.15 K (Hartree): -476.291861
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1722.2310809681
Atomization energy at 298.15 K (kcal/mol): -1732.9828201741
Atomization enthalpy at 298.15 K (kcal/mol): -1743.0581046781
Atomization free energy at 298.15 K (kcal/mol): -1599.79654496