Molecule SMILES: O=C1OC2CN3CC1C23
Rotational constants A, B, C (GHz): 3.23223, 1.82485, 1.45159
Dipole moment mu (Debye): 2.8845
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 892.054
Zero-point vibrational energy (Hartree): 0.127309
Internal energy at 0 K (Hartree): -437.878903
Internal energy at 298.15 K (Hartree): -437.872664
Enthalpy at 298.15 K (Hartree): -437.871719
Free energy at 298.15 K (Hartree): -437.909598
Heat capacity at 298.15 K (cal/mol K): 25.197
Atomization energy at 0 K (kcal/mol): -1621.069727569
Atomization energy at 298.15 K (kcal/mol): -1631.375307876
Atomization enthalpy at 298.15 K (kcal/mol): -1640.26460037
Atomization free energy at 298.15 K (kcal/mol): -1510.568530214