Molecule SMILES: CC(O)C1C2CC(=O)N12
Rotational constants A, B, C (GHz): 2.57551, 1.49415, 1.32047
Dipole moment mu (Debye): 3.0856
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1052.5716
Zero-point vibrational energy (Hartree): 0.146734
Internal energy at 0 K (Hartree): -439.062269
Internal energy at 298.15 K (Hartree): -439.053734
Enthalpy at 298.15 K (Hartree): -439.05279
Free energy at 298.15 K (Hartree): -439.095535
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1735.7909229491
Atomization energy at 298.15 K (kcal/mol): -1746.4328480801
Atomization enthalpy at 298.15 K (kcal/mol): -1756.508760093
Atomization free energy at 298.15 K (kcal/mol): -1613.532089461