Molecule SMILES: [O-]C(=O)COC1C[NH2+]C1
Rotational constants A, B, C (GHz): 3.45431, 1.09951, 0.97366
Dipole moment mu (Debye): 5.7825
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1231.1626
Zero-point vibrational energy (Hartree): 0.147844
Internal energy at 0 K (Hartree): -476.214923
Internal energy at 298.15 K (Hartree): -476.20639
Enthalpy at 298.15 K (Hartree): -476.205446
Free energy at 298.15 K (Hartree): -476.2495
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1694.9068290721
Atomization energy at 298.15 K (kcal/mol): -1705.5493817121
Atomization enthalpy at 298.15 K (kcal/mol): -1715.625293725
Atomization free energy at 298.15 K (kcal/mol): -1573.2146362111