Molecule SMILES: COC1C(C)OC1C#N
Rotational constants A, B, C (GHz): 1.88892, 1.65073, 1.13393
Dipole moment mu (Debye): 4.3645
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1153.4528
Zero-point vibrational energy (Hartree): 0.145747
Internal energy at 0 K (Hartree): -439.06697
Internal energy at 298.15 K (Hartree): -439.05748
Enthalpy at 298.15 K (Hartree): -439.056536
Free energy at 298.15 K (Hartree): -439.102039
Heat capacity at 298.15 K (cal/mol K): 33.29
Atomization energy at 0 K (kcal/mol): -1738.7408427581
Atomization energy at 298.15 K (kcal/mol): -1748.783496794
Atomization enthalpy at 298.15 K (kcal/mol): -1758.859408807
Atomization free energy at 298.15 K (kcal/mol): -1617.6134079971