Molecule SMILES: CC1OCC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.97043, 1.57371, 1.24655
Dipole moment mu (Debye): 2.9876
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1072.5082
Zero-point vibrational energy (Hartree): 0.111579
Internal energy at 0 K (Hartree): -416.806449
Internal energy at 298.15 K (Hartree): -416.797739
Enthalpy at 298.15 K (Hartree): -416.796794
Free energy at 298.15 K (Hartree): -416.840185
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1563.6758719021
Atomization energy at 298.15 K (kcal/mol): -1571.542324726
Atomization enthalpy at 298.15 K (kcal/mol): -1579.838621215
Atomization free energy at 298.15 K (kcal/mol): -1461.7163270551