Molecule SMILES: CC1OCC11OC1C#N
Rotational constants A, B, C (GHz): 2.84123, 1.25509, 1.07758
Dipole moment mu (Debye): 2.6548
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1143.5417
Zero-point vibrational energy (Hartree): 0.12246
Internal energy at 0 K (Hartree): -437.852247
Internal energy at 298.15 K (Hartree): -437.843697
Enthalpy at 298.15 K (Hartree): -437.842753
Free energy at 298.15 K (Hartree): -437.886006
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1604.3428476651
Atomization energy at 298.15 K (kcal/mol): -1613.198254673
Atomization enthalpy at 298.15 K (kcal/mol): -1622.088174676
Atomization free energy at 298.15 K (kcal/mol): -1495.764337886