Molecule SMILES: CC1OC(C#N)C11CN1
Rotational constants A, B, C (GHz): 2.16278, 1.53729, 1.16201
Dipole moment mu (Debye): 4.8226
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1113.2956
Zero-point vibrational energy (Hartree): 0.135282
Internal energy at 0 K (Hartree): -417.970441
Internal energy at 298.15 K (Hartree): -417.961862
Enthalpy at 298.15 K (Hartree): -417.960918
Free energy at 298.15 K (Hartree): -418.004112
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1666.239707916
Atomization energy at 298.15 K (kcal/mol): -1675.965469907
Atomization enthalpy at 298.15 K (kcal/mol): -1685.448385915
Atomization free energy at 298.15 K (kcal/mol): -1550.868413212