Molecule SMILES: OC1CC2OC2C1C#N
Rotational constants A, B, C (GHz): 2.85886, 1.53211, 1.26421
Dipole moment mu (Debye): 5.75
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1003.2292
Zero-point vibrational energy (Hartree): 0.12555
Internal energy at 0 K (Hartree): -437.889069
Internal energy at 298.15 K (Hartree): -437.881604
Enthalpy at 298.15 K (Hartree): -437.880659
Free energy at 298.15 K (Hartree): -437.92102
Heat capacity at 298.15 K (cal/mol K): 28.866
Atomization energy at 0 K (kcal/mol): -1627.4489840631
Atomization energy at 298.15 K (kcal/mol): -1636.985238336
Atomization enthalpy at 298.15 K (kcal/mol): -1645.87453083
Atomization free energy at 298.15 K (kcal/mol): -1517.735938012