Molecule SMILES: CC1C2C3OC3C(=O)N12
Rotational constants A, B, C (GHz): 2.29466, 1.98709, 1.54654
Dipole moment mu (Debye): 3.6983
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 919.0348
Zero-point vibrational energy (Hartree): 0.124568
Internal energy at 0 K (Hartree): -437.856464
Internal energy at 298.15 K (Hartree): -437.84913
Enthalpy at 298.15 K (Hartree): -437.848186
Free energy at 298.15 K (Hartree): -437.88818
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1606.9890531181
Atomization energy at 298.15 K (kcal/mol): -1616.6075110701
Atomization enthalpy at 298.15 K (kcal/mol): -1625.497431073
Atomization free energy at 298.15 K (kcal/mol): -1497.128542452