Molecule SMILES: O=CN1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.62999, 1.23977, 1.03435
Dipole moment mu (Debye): 2.8702
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1145.0723
Zero-point vibrational energy (Hartree): 0.149891
Internal energy at 0 K (Hartree): -439.103589
Internal energy at 298.15 K (Hartree): -439.095942
Enthalpy at 298.15 K (Hartree): -439.094998
Free energy at 298.15 K (Hartree): -439.136184
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1761.719594829
Atomization energy at 298.15 K (kcal/mol): -1772.918747952
Atomization enthalpy at 298.15 K (kcal/mol): -1782.994659965
Atomization free energy at 298.15 K (kcal/mol): -1639.039702802