Molecule SMILES: CC(=O)N1CC12COC2
Rotational constants A, B, C (GHz): 3.54097, 1.13121, 0.97928
Dipole moment mu (Debye): 3.8856
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1238.1879
Zero-point vibrational energy (Hartree): 0.145892
Internal energy at 0 K (Hartree): -439.059892
Internal energy at 298.15 K (Hartree): -439.050905
Enthalpy at 298.15 K (Hartree): -439.049961
Free energy at 298.15 K (Hartree): -439.094375
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1734.299334056
Atomization energy at 298.15 K (kcal/mol): -1744.6576251191
Atomization enthalpy at 298.15 K (kcal/mol): -1754.733537132
Atomization free energy at 298.15 K (kcal/mol): -1612.8041790211