Molecule SMILES: CCC(C[NH2+]C)C([O-])=O
Rotational constants A, B, C (GHz): 2.46872, 1.01068, 0.77005
Dipole moment mu (Debye): 5.8966
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1549.9442
Zero-point vibrational energy (Hartree): 0.193722
Internal energy at 0 K (Hartree): -441.524553
Internal energy at 298.15 K (Hartree): -441.514205
Enthalpy at 298.15 K (Hartree): -441.513261
Free energy at 298.15 K (Hartree): -441.560316
Heat capacity at 298.15 K (cal/mol K): 37.262
Atomization energy at 0 K (kcal/mol): -2025.1930536771
Atomization energy at 298.15 K (kcal/mol): -2038.2515159671
Atomization enthalpy at 298.15 K (kcal/mol): -2050.699412
Atomization free energy at 298.15 K (kcal/mol): -1877.759186618