Molecule SMILES: [O-]C(=O)CC1CCC[NH2+]1
Rotational constants A, B, C (GHz): 4.03249, 0.92822, 0.78818
Dipole moment mu (Debye): 6.3012
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1436.6944
Zero-point vibrational energy (Hartree): 0.173723
Internal energy at 0 K (Hartree): -440.333873
Internal energy at 298.15 K (Hartree): -440.325394
Enthalpy at 298.15 K (Hartree): -440.32445
Free energy at 298.15 K (Hartree): -440.367795
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1905.8822574711
Atomization energy at 298.15 K (kcal/mol): -1918.3364285941
Atomization enthalpy at 298.15 K (kcal/mol): -1929.598332617
Atomization free energy at 298.15 K (kcal/mol): -1770.664108115