Molecule SMILES: [O-]C(=O)C12C[NH+](C1)CC2
Rotational constants A, B, C (GHz): 3.34632, 1.38682, 1.15879
Dipole moment mu (Debye): 13.0378
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1070.2709
Zero-point vibrational energy (Hartree): 0.150409
Internal energy at 0 K (Hartree): -439.03848
Internal energy at 298.15 K (Hartree): -439.031012
Enthalpy at 298.15 K (Hartree): -439.030068
Free energy at 298.15 K (Hartree): -439.070964
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1720.863111348
Atomization energy at 298.15 K (kcal/mol): -1732.174588582
Atomization enthalpy at 298.15 K (kcal/mol): -1742.250500595
Atomization free energy at 298.15 K (kcal/mol): -1598.113565822