Molecule SMILES: CCC1(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.09483, 1.64805, 1.14386
Dipole moment mu (Debye): 5.2389
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1143.3095
Zero-point vibrational energy (Hartree): 0.171803
Internal energy at 0 K (Hartree): -440.304261
Internal energy at 298.15 K (Hartree): -440.295425
Enthalpy at 298.15 K (Hartree): -440.294481
Free energy at 298.15 K (Hartree): -440.337637
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1887.3004609631
Atomization energy at 298.15 K (kcal/mol): -1899.5306113731
Atomization enthalpy at 298.15 K (kcal/mol): -1910.792515396
Atomization free energy at 298.15 K (kcal/mol): -1751.739691693