Molecule SMILES: O=C1CC2(CC3OC23)N1
Rotational constants A, B, C (GHz): 4.92781, 1.0856, 1.03656
Dipole moment mu (Debye): 3.6971
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1138.9585
Zero-point vibrational energy (Hartree): 0.123913
Internal energy at 0 K (Hartree): -437.861746
Internal energy at 298.15 K (Hartree): -437.854279
Enthalpy at 298.15 K (Hartree): -437.853335
Free energy at 298.15 K (Hartree): -437.894031
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1610.3035556561
Atomization energy at 298.15 K (kcal/mol): -1619.8385549111
Atomization enthalpy at 298.15 K (kcal/mol): -1628.728474914
Atomization free energy at 298.15 K (kcal/mol): -1500.800097611