Molecule SMILES: [O-]C(=O)CC12CC1C[NH2+]2
Rotational constants A, B, C (GHz): 3.67521, 1.10551, 0.94389
Dipole moment mu (Debye): 5.5089
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1239.4092
Zero-point vibrational energy (Hartree): 0.14898
Internal energy at 0 K (Hartree): -439.079629
Internal energy at 298.15 K (Hartree): -439.071679
Enthalpy at 298.15 K (Hartree): -439.070735
Free energy at 298.15 K (Hartree): -439.112721
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1746.6844791891
Atomization energy at 298.15 K (kcal/mol): -1757.693497085
Atomization enthalpy at 298.15 K (kcal/mol): -1767.769409098
Atomization free energy at 298.15 K (kcal/mol): -1624.316459135