Molecule SMILES: CC12OC(=O)N3CC1C23
Rotational constants A, B, C (GHz): 3.02008, 1.85921, 1.36634
Dipole moment mu (Debye): 4.9937
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 934.4435
Zero-point vibrational energy (Hartree): 0.125152
Internal energy at 0 K (Hartree): -437.874001
Internal energy at 298.15 K (Hartree): -437.867057
Enthalpy at 298.15 K (Hartree): -437.866113
Free energy at 298.15 K (Hartree): -437.905158
Heat capacity at 298.15 K (cal/mol K): 27.491
Atomization energy at 0 K (kcal/mol): -1617.9936784511
Atomization energy at 298.15 K (kcal/mol): -1627.856864913
Atomization enthalpy at 298.15 K (kcal/mol): -1636.746784916
Atomization free energy at 298.15 K (kcal/mol): -1507.782390254