Molecule SMILES: OC(C1CC[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 3.24743, 1.17095, 1.05301
Dipole moment mu (Debye): 4.8244
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1178.69
Zero-point vibrational energy (Hartree): 0.148382
Internal energy at 0 K (Hartree): -476.228822
Internal energy at 298.15 K (Hartree): -476.220151
Enthalpy at 298.15 K (Hartree): -476.219206
Free energy at 298.15 K (Hartree): -476.262842
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1703.6285766631
Atomization energy at 298.15 K (kcal/mol): -1714.184533061
Atomization enthalpy at 298.15 K (kcal/mol): -1724.259817565
Atomization free energy at 298.15 K (kcal/mol): -1581.586861289