Molecule SMILES: CC12OC1C(=O)C21CN1
Rotational constants A, B, C (GHz): 2.22121, 1.89139, 1.2506
Dipole moment mu (Debye): 4.1759
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1014.9885
Zero-point vibrational energy (Hartree): 0.122534
Internal energy at 0 K (Hartree): -437.826041
Internal energy at 298.15 K (Hartree): -437.817898
Enthalpy at 298.15 K (Hartree): -437.816954
Free energy at 298.15 K (Hartree): -437.858667
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1587.898346811
Atomization energy at 298.15 K (kcal/mol): -1597.009149982
Atomization enthalpy at 298.15 K (kcal/mol): -1605.899069985
Atomization free energy at 298.15 K (kcal/mol): -1478.608869335