Molecule SMILES: CC12C(O)C1C1NC21
Rotational constants A, B, C (GHz): 2.8341, 2.42058, 1.74305
Dipole moment mu (Debye): 3.5258
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 815.2211
Zero-point vibrational energy (Hartree): 0.142279
Internal energy at 0 K (Hartree): -363.772276
Internal energy at 298.15 K (Hartree): -363.765263
Enthalpy at 298.15 K (Hartree): -363.764319
Free energy at 298.15 K (Hartree): -363.802938
Heat capacity at 298.15 K (cal/mol K): 28.301
Atomization energy at 0 K (kcal/mol): -1594.341609223
Atomization energy at 298.15 K (kcal/mol): -1605.050050308
Atomization enthalpy at 298.15 K (kcal/mol): -1614.533593825
Atomization free energy at 298.15 K (kcal/mol): -1479.831884376