Molecule SMILES: [O-]C(=O)C1CCC[NH2+]C1
Rotational constants A, B, C (GHz): 3.15382, 1.13391, 0.88146
Dipole moment mu (Debye): 14.9517
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.163
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 1305.4921
Zero-point vibrational energy (Hartree): 0.173877
Internal energy at 0 K (Hartree): -440.269427
Internal energy at 298.15 K (Hartree): -440.260967
Enthalpy at 298.15 K (Hartree): -440.260023
Free energy at 298.15 K (Hartree): -440.30323
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1865.4418124571
Atomization energy at 298.15 K (kcal/mol): -1877.907906251
Atomization enthalpy at 298.15 K (kcal/mol): -1889.169810274
Atomization free energy at 298.15 K (kcal/mol): -1730.14898953