Molecule SMILES: CC1(CCO)OC1C#N
Rotational constants A, B, C (GHz): 4.81983, 0.7546, 0.71531
Dipole moment mu (Debye): 3.0977
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1557.4005
Zero-point vibrational energy (Hartree): 0.145068
Internal energy at 0 K (Hartree): -439.073672
Internal energy at 298.15 K (Hartree): -439.063745
Enthalpy at 298.15 K (Hartree): -439.062801
Free energy at 298.15 K (Hartree): -439.109039
Heat capacity at 298.15 K (cal/mol K): 35.025
Atomization energy at 0 K (kcal/mol): -1742.9464080761
Atomization energy at 298.15 K (kcal/mol): -1752.714840679
Atomization enthalpy at 298.15 K (kcal/mol): -1762.790752692
Atomization free energy at 298.15 K (kcal/mol): -1622.005970997