Molecule SMILES: CC1OCC(C)(O1)C#N
Rotational constants A, B, C (GHz): 2.9249, 1.18581, 1.13637
Dipole moment mu (Debye): 3.1934
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1178.5631
Zero-point vibrational energy (Hartree): 0.146313
Internal energy at 0 K (Hartree): -439.109225
Internal energy at 298.15 K (Hartree): -439.100168
Enthalpy at 298.15 K (Hartree): -439.099224
Free energy at 298.15 K (Hartree): -439.143386
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1765.2562355531
Atomization energy at 298.15 K (kcal/mol): -1775.5706009861
Atomization enthalpy at 298.15 K (kcal/mol): -1785.646512999
Atomization free energy at 298.15 K (kcal/mol): -1643.5590226201