Molecule SMILES: CC1NCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.67742, 1.51716, 1.16708
Dipole moment mu (Debye): 3.0592
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1092.357
Zero-point vibrational energy (Hartree): 0.147752
Internal energy at 0 K (Hartree): -439.076498
Internal energy at 298.15 K (Hartree): -439.068088
Enthalpy at 298.15 K (Hartree): -439.067144
Free energy at 298.15 K (Hartree): -439.109762
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1744.7197485101
Atomization energy at 298.15 K (kcal/mol): -1755.440112266
Atomization enthalpy at 298.15 K (kcal/mol): -1765.516024279
Atomization free energy at 298.15 K (kcal/mol): -1622.459660004