Molecule SMILES: O=C1CC2N3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.26118, 1.40605, 1.27585
Dipole moment mu (Debye): 2.4356
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 978.2337
Zero-point vibrational energy (Hartree): 0.126268
Internal energy at 0 K (Hartree): -437.816492
Internal energy at 298.15 K (Hartree): -437.810122
Enthalpy at 298.15 K (Hartree): -437.809178
Free energy at 298.15 K (Hartree): -437.847172
Heat capacity at 298.15 K (cal/mol K): 26.312
Atomization energy at 0 K (kcal/mol): -1581.90626337
Atomization energy at 298.15 K (kcal/mol): -1592.129639998
Atomization enthalpy at 298.15 K (kcal/mol): -1601.019560001
Atomization free energy at 298.15 K (kcal/mol): -1471.39565338