Molecule SMILES: OC(CC1COC1)C#N
Rotational constants A, B, C (GHz): 4.37501, 0.79186, 0.70919
Dipole moment mu (Debye): 1.7296
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1532.7657
Zero-point vibrational energy (Hartree): 0.146902
Internal energy at 0 K (Hartree): -439.064833
Internal energy at 298.15 K (Hartree): -439.055571
Enthalpy at 298.15 K (Hartree): -439.054627
Free energy at 298.15 K (Hartree): -439.099898
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1737.3998560251
Atomization energy at 298.15 K (kcal/mol): -1747.585582113
Atomization enthalpy at 298.15 K (kcal/mol): -1757.661494126
Atomization free energy at 298.15 K (kcal/mol): -1616.269911228