Molecule SMILES: [O-]C(=O)C12[NH2+]C3C1CC23
Rotational constants A, B, C (GHz): 3.08434, 1.64061, 1.23607
Dipole moment mu (Debye): 10.0632
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 985.958
Zero-point vibrational energy (Hartree): 0.125584
Internal energy at 0 K (Hartree): -437.793304
Internal energy at 298.15 K (Hartree): -437.786035
Enthalpy at 298.15 K (Hartree): -437.785091
Free energy at 298.15 K (Hartree): -437.825652
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1567.355584678
Atomization energy at 298.15 K (kcal/mol): -1577.0148307151
Atomization enthalpy at 298.15 K (kcal/mol): -1585.904750718
Atomization free energy at 298.15 K (kcal/mol): -1457.8916597