Molecule SMILES: COC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.72916, 1.97495, 1.42994
Dipole moment mu (Debye): 2.6422
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 897.2008
Zero-point vibrational energy (Hartree): 0.117483
Internal energy at 0 K (Hartree): -399.768652
Internal energy at 298.15 K (Hartree): -399.760525
Enthalpy at 298.15 K (Hartree): -399.759581
Free energy at 298.15 K (Hartree): -399.801726
Heat capacity at 298.15 K (cal/mol K): 28.079
Atomization energy at 0 K (kcal/mol): -1455.734283758
Atomization energy at 298.15 K (kcal/mol): -1463.96594682
Atomization enthalpy at 298.15 K (kcal/mol): -1472.263498327
Atomization free energy at 298.15 K (kcal/mol): -1355.853048719