Molecule SMILES: OC12CN3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.76087, 1.64608, 1.19675
Dipole moment mu (Debye): 3.854
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1012.8647
Zero-point vibrational energy (Hartree): 0.123701
Internal energy at 0 K (Hartree): -437.806798
Internal energy at 298.15 K (Hartree): -437.799208
Enthalpy at 298.15 K (Hartree): -437.798264
Free energy at 298.15 K (Hartree): -437.838789
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1575.8231911241
Atomization energy at 298.15 K (kcal/mol): -1585.281006772
Atomization enthalpy at 298.15 K (kcal/mol): -1594.170926775
Atomization free energy at 298.15 K (kcal/mol): -1466.1352454331