Molecule SMILES: [O-]C(=O)C12CC3C1[NH2+]C23
Rotational constants A, B, C (GHz): 3.0981, 1.67666, 1.24744
Dipole moment mu (Debye): 5.608
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 974.003
Zero-point vibrational energy (Hartree): 0.125961
Internal energy at 0 K (Hartree): -437.82643
Internal energy at 298.15 K (Hartree): -437.819576
Enthalpy at 298.15 K (Hartree): -437.818632
Free energy at 298.15 K (Hartree): -437.857853
Heat capacity at 298.15 K (cal/mol K): 27.011
Atomization energy at 0 K (kcal/mol): -1588.1424478121
Atomization energy at 298.15 K (kcal/mol): -1598.062110084
Atomization enthalpy at 298.15 K (kcal/mol): -1606.952030087
Atomization free energy at 298.15 K (kcal/mol): -1478.098077009