Molecule SMILES: CCOC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.25506, 1.2568, 0.94625
Dipole moment mu (Debye): 2.8688
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1293.9842
Zero-point vibrational energy (Hartree): 0.14571
Internal energy at 0 K (Hartree): -439.062755
Internal energy at 298.15 K (Hartree): -439.053269
Enthalpy at 298.15 K (Hartree): -439.052325
Free energy at 298.15 K (Hartree): -439.098106
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1736.0958923231
Atomization energy at 298.15 K (kcal/mol): -1746.141056395
Atomization enthalpy at 298.15 K (kcal/mol): -1756.216968408
Atomization free energy at 298.15 K (kcal/mol): -1615.1454151