Molecule SMILES: O=COC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.57831, 1.03539, 0.97243
Dipole moment mu (Debye): 3.5584
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1204.3504
Zero-point vibrational energy (Hartree): 0.123007
Internal energy at 0 K (Hartree): -437.803966
Internal energy at 298.15 K (Hartree): -437.796308
Enthalpy at 298.15 K (Hartree): -437.795364
Free energy at 298.15 K (Hartree): -437.836671
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1574.0460856361
Atomization energy at 298.15 K (kcal/mol): -1583.4612306721
Atomization enthalpy at 298.15 K (kcal/mol): -1592.351150675
Atomization free energy at 298.15 K (kcal/mol): -1464.8061813711