Molecule SMILES: C[NH2+]CCCC([O-])=O
Rotational constants A, B, C (GHz): 3.58374, 1.19191, 0.9499
Dipole moment mu (Debye): 6.555
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1232.8148
Zero-point vibrational energy (Hartree): 0.165914
Internal energy at 0 K (Hartree): -402.234433
Internal energy at 298.15 K (Hartree): -402.225574
Enthalpy at 298.15 K (Hartree): -402.22463
Free energy at 298.15 K (Hartree): -402.268552
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1747.3308134591
Atomization energy at 298.15 K (kcal/mol): -1758.6573509091
Atomization enthalpy at 298.15 K (kcal/mol): -1769.326886436
Atomization free energy at 298.15 K (kcal/mol): -1621.3634017811