Molecule SMILES: CC(C1C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.93243, 1.13969, 0.86607
Dipole moment mu (Debye): 5.2234
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1340.8039
Zero-point vibrational energy (Hartree): 0.171869
Internal energy at 0 K (Hartree): -440.331075
Internal energy at 298.15 K (Hartree): -440.321764
Enthalpy at 298.15 K (Hartree): -440.32082
Free energy at 298.15 K (Hartree): -440.365424
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -1904.1264872891
Atomization energy at 298.15 K (kcal/mol): -1916.0585709241
Atomization enthalpy at 298.15 K (kcal/mol): -1927.320474947
Atomization free energy at 298.15 K (kcal/mol): -1769.176284276