Molecule SMILES: OC1CC2C(OC12)C#N
Rotational constants A, B, C (GHz): 4.71441, 1.04911, 0.95854
Dipole moment mu (Debye): 5.5942
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1197.3848
Zero-point vibrational energy (Hartree): 0.124191
Internal energy at 0 K (Hartree): -437.847716
Internal energy at 298.15 K (Hartree): -437.839703
Enthalpy at 298.15 K (Hartree): -437.838759
Free energy at 298.15 K (Hartree): -437.880793
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1601.4996043861
Atomization energy at 298.15 K (kcal/mol): -1610.691983727
Atomization enthalpy at 298.15 K (kcal/mol): -1619.58190373
Atomization free energy at 298.15 K (kcal/mol): -1492.493133469