Molecule SMILES: [NH3+]C1CCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.87838, 2.01008, 1.33937
Dipole moment mu (Debye): 5.8298
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 921.8418
Zero-point vibrational energy (Hartree): 0.143589
Internal energy at 0 K (Hartree): -401.02319
Internal energy at 298.15 K (Hartree): -401.01548
Enthalpy at 298.15 K (Hartree): -401.014535
Free energy at 298.15 K (Hartree): -401.0557
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1615.1165496861
Atomization energy at 298.15 K (kcal/mol): -1625.3869894891
Atomization enthalpy at 298.15 K (kcal/mol): -1634.8699054971
Atomization free energy at 298.15 K (kcal/mol): -1501.5104377991