Molecule SMILES: OC1COC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.13907, 1.8558, 1.46193
Dipole moment mu (Debye): 3.8614
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 952.7804
Zero-point vibrational energy (Hartree): 0.125512
Internal energy at 0 K (Hartree): -437.877532
Internal energy at 298.15 K (Hartree): -437.869846
Enthalpy at 298.15 K (Hartree): -437.868902
Free energy at 298.15 K (Hartree): -437.909829
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1620.20941273
Atomization energy at 298.15 K (kcal/mol): -1629.606987514
Atomization enthalpy at 298.15 K (kcal/mol): -1638.496907517
Atomization free energy at 298.15 K (kcal/mol): -1510.713484793