Molecule SMILES: COCC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.16718, 1.28719, 0.94607
Dipole moment mu (Debye): 3.719
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1285.9954
Zero-point vibrational energy (Hartree): 0.146413
Internal energy at 0 K (Hartree): -439.057943
Internal energy at 298.15 K (Hartree): -439.048538
Enthalpy at 298.15 K (Hartree): -439.047593
Free energy at 298.15 K (Hartree): -439.092981
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1733.0763190151
Atomization energy at 298.15 K (kcal/mol): -1743.1723113161
Atomization enthalpy at 298.15 K (kcal/mol): -1753.24759582
Atomization free energy at 298.15 K (kcal/mol): -1611.9294314751