Molecule SMILES: CC1C2OC(CC#N)C12
Rotational constants A, B, C (GHz): 3.09547, 1.08832, 0.99699
Dipole moment mu (Debye): 3.3749
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1244.724
Zero-point vibrational energy (Hartree): 0.14741
Internal energy at 0 K (Hartree): -401.919267
Internal energy at 298.15 K (Hartree): -401.910801
Enthalpy at 298.15 K (Hartree): -401.909857
Free energy at 298.15 K (Hartree): -401.95288
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1782.7317336941
Atomization energy at 298.15 K (kcal/mol): -1793.417584455
Atomization enthalpy at 298.15 K (kcal/mol): -1803.493496468
Atomization free energy at 298.15 K (kcal/mol): -1660.946669501