Molecule SMILES: CC1(COC1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.6718, 1.25684, 1.16292
Dipole moment mu (Debye): 2.995
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1116.4092
Zero-point vibrational energy (Hartree): 0.122326
Internal energy at 0 K (Hartree): -437.87936
Internal energy at 298.15 K (Hartree): -437.870279
Enthalpy at 298.15 K (Hartree): -437.869335
Free energy at 298.15 K (Hartree): -437.914392
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1621.3564991821
Atomization energy at 298.15 K (kcal/mol): -1629.878698911
Atomization enthalpy at 298.15 K (kcal/mol): -1638.768618914
Atomization free energy at 298.15 K (kcal/mol): -1513.57680836