Molecule SMILES: [O-]C(=O)C1CC2(CC2)[NH2+]1
Rotational constants A, B, C (GHz): 4.28393, 0.97824, 0.90698
Dipole moment mu (Debye): 5.27
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1303.445
Zero-point vibrational energy (Hartree): 0.148189
Internal energy at 0 K (Hartree): -439.085924
Internal energy at 298.15 K (Hartree): -439.077733
Enthalpy at 298.15 K (Hartree): -439.076789
Free energy at 298.15 K (Hartree): -439.11955
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1750.6346483441
Atomization energy at 298.15 K (kcal/mol): -1761.4924365711
Atomization enthalpy at 298.15 K (kcal/mol): -1771.568348584
Atomization free energy at 298.15 K (kcal/mol): -1628.601718096