Molecule SMILES: [O-]C(=O)C12CC(C1)C[NH2+]2
Rotational constants A, B, C (GHz): 3.27522, 1.42144, 1.20407
Dipole moment mu (Debye): 9.6664
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1050.826
Zero-point vibrational energy (Hartree): 0.150034
Internal energy at 0 K (Hartree): -439.065409
Internal energy at 298.15 K (Hartree): -439.057975
Enthalpy at 298.15 K (Hartree): -439.057031
Free energy at 298.15 K (Hartree): -439.097678
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1737.7613012091
Atomization energy at 298.15 K (kcal/mol): -1749.094113749
Atomization enthalpy at 298.15 K (kcal/mol): -1759.170025762
Atomization free energy at 298.15 K (kcal/mol): -1614.876841248