Molecule SMILES: CC(O)C12CN3CC1C23
Rotational constants A, B, C (GHz): 3.44941, 1.23717, 1.15647
Dipole moment mu (Debye): 1.912
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1150.6127
Zero-point vibrational energy (Hartree): 0.170876
Internal energy at 0 K (Hartree): -403.066242
Internal energy at 298.15 K (Hartree): -403.057816
Enthalpy at 298.15 K (Hartree): -403.056872
Free energy at 298.15 K (Hartree): -403.09934
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1874.617249055
Atomization energy at 298.15 K (kcal/mol): -1887.105305664
Atomization enthalpy at 298.15 K (kcal/mol): -1898.367209687
Atomization free energy at 298.15 K (kcal/mol): -1739.138055955