Molecule SMILES: [NH3+]C1CCCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.25116, 1.54114, 1.03723
Dipole moment mu (Debye): 5.6833
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1181.3028
Zero-point vibrational energy (Hartree): 0.173628
Internal energy at 0 K (Hartree): -440.336916
Internal energy at 298.15 K (Hartree): -440.328333
Enthalpy at 298.15 K (Hartree): -440.327389
Free energy at 298.15 K (Hartree): -440.371214
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1907.7917673581
Atomization energy at 298.15 K (kcal/mol): -1920.1806775451
Atomization enthalpy at 298.15 K (kcal/mol): -1931.442581568
Atomization free energy at 298.15 K (kcal/mol): -1772.8095613861