Molecule SMILES: [O-]C(=O)C1CC2C[NH2+]C12
Rotational constants A, B, C (GHz): 3.38813, 1.31457, 1.11803
Dipole moment mu (Debye): 6.5417
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1102.2536
Zero-point vibrational energy (Hartree): 0.15009
Internal energy at 0 K (Hartree): -439.085399
Internal energy at 298.15 K (Hartree): -439.07796
Enthalpy at 298.15 K (Hartree): -439.077015
Free energy at 298.15 K (Hartree): -439.117723
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1750.3052061191
Atomization energy at 298.15 K (kcal/mol): -1761.6348811141
Atomization enthalpy at 298.15 K (kcal/mol): -1771.710165618
Atomization free energy at 298.15 K (kcal/mol): -1627.455259153