Molecule SMILES: CC1C2COC(=O)N12
Rotational constants A, B, C (GHz): 3.05612, 2.33124, 1.8619
Dipole moment mu (Debye): 4.9829
Isotropic polarizability alpha (Bohr^3): 60.31
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 767.4975
Zero-point vibrational energy (Hartree): 0.120101
Internal energy at 0 K (Hartree): -399.818294
Internal energy at 298.15 K (Hartree): -399.811506
Enthalpy at 298.15 K (Hartree): -399.810562
Free energy at 298.15 K (Hartree): -399.849252
Heat capacity at 298.15 K (cal/mol K): 25.334
Atomization energy at 0 K (kcal/mol): -1486.8850855361
Atomization energy at 298.15 K (kcal/mol): -1495.956983149
Atomization enthalpy at 298.15 K (kcal/mol): -1504.254534656
Atomization free energy at 298.15 K (kcal/mol): -1385.676041453