Molecule SMILES: CC1OC1C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.62364, 1.28909, 1.14312
Dipole moment mu (Debye): 2.2783
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1129.5245
Zero-point vibrational energy (Hartree): 0.122212
Internal energy at 0 K (Hartree): -437.848532
Internal energy at 298.15 K (Hartree): -437.839856
Enthalpy at 298.15 K (Hartree): -437.838911
Free energy at 298.15 K (Hartree): -437.882301
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1602.0116517301
Atomization energy at 298.15 K (kcal/mol): -1610.7879926041
Atomization enthalpy at 298.15 K (kcal/mol): -1619.677285098
Atomization free energy at 298.15 K (kcal/mol): -1493.4394170411