Molecule SMILES: [O-]C(=O)C12CC([NH2+]1)C=C2
Rotational constants A, B, C (GHz): 3.44174, 1.47399, 1.2552
Dipole moment mu (Debye): 9.5141
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 993.3684
Zero-point vibrational energy (Hartree): 0.125678
Internal energy at 0 K (Hartree): -437.838903
Internal energy at 298.15 K (Hartree): -437.831773
Enthalpy at 298.15 K (Hartree): -437.830829
Free energy at 298.15 K (Hartree): -437.870705
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1595.9693675691
Atomization energy at 298.15 K (kcal/mol): -1605.715837357
Atomization enthalpy at 298.15 K (kcal/mol): -1614.60575736
Atomization free energy at 298.15 K (kcal/mol): -1486.162822677