Molecule SMILES: [O-]C(=O)C12CCC1C[NH2+]2
Rotational constants A, B, C (GHz): 2.66927, 1.58268, 1.18819
Dipole moment mu (Debye): 5.0397
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1061.1327
Zero-point vibrational energy (Hartree): 0.149439
Internal energy at 0 K (Hartree): -439.089286
Internal energy at 298.15 K (Hartree): -439.081491
Enthalpy at 298.15 K (Hartree): -439.080547
Free energy at 298.15 K (Hartree): -439.122041
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1752.7443336021
Atomization energy at 298.15 K (kcal/mol): -1763.850615393
Atomization enthalpy at 298.15 K (kcal/mol): -1773.926527406
Atomization free energy at 298.15 K (kcal/mol): -1630.164843015