Molecule SMILES: [NH3+]C1(CCCC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.87992, 1.23909, 1.13397
Dipole moment mu (Debye): 5.2331
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1171.2288
Zero-point vibrational energy (Hartree): 0.172768
Internal energy at 0 K (Hartree): -440.339705
Internal energy at 298.15 K (Hartree): -440.330739
Enthalpy at 298.15 K (Hartree): -440.329795
Free energy at 298.15 K (Hartree): -440.374625
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1909.5418899591
Atomization energy at 298.15 K (kcal/mol): -1921.6904641991
Atomization enthalpy at 298.15 K (kcal/mol): -1932.9523682221
Atomization free energy at 298.15 K (kcal/mol): -1774.9499945851