Molecule SMILES: C1CC(O1)C1=CON=C1
Rotational constants A, B, C (GHz): 4.79885, 1.03957, 0.93331
Dipole moment mu (Debye): 3.5676
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1228.1483
Zero-point vibrational energy (Hartree): 0.125729
Internal energy at 0 K (Hartree): -437.853226
Internal energy at 298.15 K (Hartree): -437.84582
Enthalpy at 298.15 K (Hartree): -437.844875
Free energy at 298.15 K (Hartree): -437.886426
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1604.9571789761
Atomization energy at 298.15 K (kcal/mol): -1614.53045628
Atomization enthalpy at 298.15 K (kcal/mol): -1623.419748774
Atomization free energy at 298.15 K (kcal/mol): -1496.027891666