Molecule SMILES: [O-]C(=O)C1[NH2+]CC11CC1
Rotational constants A, B, C (GHz): 2.4592, 1.53001, 1.12521
Dipole moment mu (Debye): 5.0233
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1108.4091
Zero-point vibrational energy (Hartree): 0.148637
Internal energy at 0 K (Hartree): -439.085367
Internal energy at 298.15 K (Hartree): -439.077226
Enthalpy at 298.15 K (Hartree): -439.076282
Free energy at 298.15 K (Hartree): -439.118603
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1750.2851258311
Atomization energy at 298.15 K (kcal/mol): -1761.174289508
Atomization enthalpy at 298.15 K (kcal/mol): -1771.250201521
Atomization free energy at 298.15 K (kcal/mol): -1628.007467073