Molecule SMILES: CC12C3CC1(O)C(=O)N23
Rotational constants A, B, C (GHz): 2.21136, 1.78673, 1.65136
Dipole moment mu (Debye): 3.23
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 938.0194
Zero-point vibrational energy (Hartree): 0.123248
Internal energy at 0 K (Hartree): -437.85112
Internal energy at 298.15 K (Hartree): -437.843151
Enthalpy at 298.15 K (Hartree): -437.842207
Free energy at 298.15 K (Hartree): -437.883355
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1603.6356450221
Atomization energy at 298.15 K (kcal/mol): -1612.855634759
Atomization enthalpy at 298.15 K (kcal/mol): -1621.745554762
Atomization free energy at 298.15 K (kcal/mol): -1494.100811527