Molecule SMILES: CC12CN3C1C2OC3=O
Rotational constants A, B, C (GHz): 4.19458, 1.44095, 1.29319
Dipole moment mu (Debye): 5.1604
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 983.9484
Zero-point vibrational energy (Hartree): 0.125286
Internal energy at 0 K (Hartree): -437.87177
Internal energy at 298.15 K (Hartree): -437.864779
Enthalpy at 298.15 K (Hartree): -437.863835
Free energy at 298.15 K (Hartree): -437.903029
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1616.5937058721
Atomization energy at 298.15 K (kcal/mol): -1626.4273994111
Atomization enthalpy at 298.15 K (kcal/mol): -1635.317319414
Atomization free energy at 298.15 K (kcal/mol): -1506.446423593