Molecule SMILES: CC1C2C3C(=O)N1C23C
Rotational constants A, B, C (GHz): 2.49988, 1.78827, 1.32327
Dipole moment mu (Debye): 4.292
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1023.7354
Zero-point vibrational energy (Hartree): 0.146938
Internal energy at 0 K (Hartree): -401.913831
Internal energy at 298.15 K (Hartree): -401.905689
Enthalpy at 298.15 K (Hartree): -401.904745
Free energy at 298.15 K (Hartree): -401.946231
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1779.3205947701
Atomization energy at 298.15 K (kcal/mol): -1790.2097584471
Atomization enthalpy at 298.15 K (kcal/mol): -1800.28567046
Atomization free energy at 298.15 K (kcal/mol): -1656.7743621601