Molecule SMILES: C1COCC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.15593, 1.56756, 1.17221
Dipole moment mu (Debye): 4.1403
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2966
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1069.9016
Zero-point vibrational energy (Hartree): 0.113719
Internal energy at 0 K (Hartree): -416.825745
Internal energy at 298.15 K (Hartree): -416.817589
Enthalpy at 298.15 K (Hartree): -416.816645
Free energy at 298.15 K (Hartree): -416.859668
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1575.784285566
Atomization energy at 298.15 K (kcal/mol): -1583.998378376
Atomization enthalpy at 298.15 K (kcal/mol): -1592.295302374
Atomization free energy at 298.15 K (kcal/mol): -1473.942084902