Molecule SMILES: OC1C2CN3C2C(=O)C13
Rotational constants A, B, C (GHz): 3.09665, 1.70499, 1.37411
Dipole moment mu (Debye): 2.6513
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 930.0112
Zero-point vibrational energy (Hartree): 0.125867
Internal energy at 0 K (Hartree): -437.830476
Internal energy at 298.15 K (Hartree): -437.823714
Enthalpy at 298.15 K (Hartree): -437.82277
Free energy at 298.15 K (Hartree): -437.861448
Heat capacity at 298.15 K (cal/mol K): 27.281
Atomization energy at 0 K (kcal/mol): -1590.681349226
Atomization energy at 298.15 K (kcal/mol): -1600.658742326
Atomization enthalpy at 298.15 K (kcal/mol): -1609.548662329
Atomization free energy at 298.15 K (kcal/mol): -1480.353971864