Molecule SMILES: CC12CN1C(=O)C21CO1
Rotational constants A, B, C (GHz): 2.16839, 1.97326, 1.28978
Dipole moment mu (Debye): 4.5404
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 999.9391
Zero-point vibrational energy (Hartree): 0.122553
Internal energy at 0 K (Hartree): -437.839601
Internal energy at 298.15 K (Hartree): -437.831477
Enthalpy at 298.15 K (Hartree): -437.830533
Free energy at 298.15 K (Hartree): -437.872206
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1596.4073688511
Atomization energy at 298.15 K (kcal/mol): -1605.530094693
Atomization enthalpy at 298.15 K (kcal/mol): -1614.420014696
Atomization free energy at 298.15 K (kcal/mol): -1487.104713686