Molecule SMILES: OC12CN3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.5868, 1.98976, 1.48466
Dipole moment mu (Debye): 3.7415
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 898.7724
Zero-point vibrational energy (Hartree): 0.125343
Internal energy at 0 K (Hartree): -437.828883
Internal energy at 298.15 K (Hartree): -437.821939
Enthalpy at 298.15 K (Hartree): -437.820995
Free energy at 298.15 K (Hartree): -437.86001
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1589.6817273891
Atomization energy at 298.15 K (kcal/mol): -1599.5449138511
Atomization enthalpy at 298.15 K (kcal/mol): -1608.434833854
Atomization free energy at 298.15 K (kcal/mol): -1479.451613922