Molecule SMILES: CC1(COC1C#N)C#N
Rotational constants A, B, C (GHz): 2.55773, 1.29073, 1.13438
Dipole moment mu (Debye): 2.7654
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1109.3135
Zero-point vibrational energy (Hartree): 0.111768
Internal energy at 0 K (Hartree): -416.806771
Internal energy at 298.15 K (Hartree): -416.798097
Enthalpy at 298.15 K (Hartree): -416.797153
Free energy at 298.15 K (Hartree): -416.840685
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1563.8779298001
Atomization energy at 298.15 K (kcal/mol): -1571.766972948
Atomization enthalpy at 298.15 K (kcal/mol): -1580.063896946
Atomization free energy at 298.15 K (kcal/mol): -1462.030081555