Molecule SMILES: [NH3+]C1(CCC1)C([O-])=O
Rotational constants A, B, C (GHz): 3.02387, 1.9693, 1.51645
Dipole moment mu (Debye): 4.8521
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 880.415
Zero-point vibrational energy (Hartree): 0.143273
Internal energy at 0 K (Hartree): -401.024666
Internal energy at 298.15 K (Hartree): -401.01695
Enthalpy at 298.15 K (Hartree): -401.016006
Free energy at 298.15 K (Hartree): -401.056738
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1616.0427529701
Atomization energy at 298.15 K (kcal/mol): -1626.3094277191
Atomization enthalpy at 298.15 K (kcal/mol): -1635.792971236
Atomization free energy at 298.15 K (kcal/mol): -1502.1617921411