Molecule SMILES: OC12CN3CC1(O)C23
Rotational constants A, B, C (GHz): 3.07944, 2.69136, 1.76434
Dipole moment mu (Debye): 2.3084
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 745.7233
Zero-point vibrational energy (Hartree): 0.118754
Internal energy at 0 K (Hartree): -399.702935
Internal energy at 298.15 K (Hartree): -399.69624
Enthalpy at 298.15 K (Hartree): -399.695296
Free energy at 298.15 K (Hartree): -399.733227
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1414.4962748051
Atomization energy at 298.15 K (kcal/mol): -1423.626530755
Atomization enthalpy at 298.15 K (kcal/mol): -1431.924082262
Atomization free energy at 298.15 K (kcal/mol): -1312.869309728