Molecule SMILES: C1C2(CN1CCO)CO2
Rotational constants A, B, C (GHz): 4.34824, 0.84557, 0.76773
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1502.9136
Zero-point vibrational energy (Hartree): 0.16973
Internal energy at 0 K (Hartree): -440.221309
Internal energy at 298.15 K (Hartree): -440.212136
Enthalpy at 298.15 K (Hartree): -440.211192
Free energy at 298.15 K (Hartree): -440.256121
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1835.2473343951
Atomization energy at 298.15 K (kcal/mol): -1847.266014272
Atomization enthalpy at 298.15 K (kcal/mol): -1858.527918295
Atomization free energy at 298.15 K (kcal/mol): -1700.5876680491