Molecule SMILES: O=COC12CN3C1CC23
Rotational constants A, B, C (GHz): 3.94876, 1.17826, 1.05816
Dipole moment mu (Debye): 2.4208
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1126.983
Zero-point vibrational energy (Hartree): 0.123886
Internal energy at 0 K (Hartree): -437.80425
Internal energy at 298.15 K (Hartree): -437.796854
Enthalpy at 298.15 K (Hartree): -437.79591
Free energy at 298.15 K (Hartree): -437.837109
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1574.2242981921
Atomization energy at 298.15 K (kcal/mol): -1583.803850586
Atomization enthalpy at 298.15 K (kcal/mol): -1592.693770589
Atomization free energy at 298.15 K (kcal/mol): -1465.081030313