Molecule SMILES: COC1(COC1=O)C#N
Rotational constants A, B, C (GHz): 2.06853, 1.5705, 1.34338
Dipole moment mu (Debye): 3.1001
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1023.8734
Zero-point vibrational energy (Hartree): 0.099316
Internal energy at 0 K (Hartree): -473.83075
Internal energy at 298.15 K (Hartree): -473.822127
Enthalpy at 298.15 K (Hartree): -473.821183
Free energy at 298.15 K (Hartree): -473.864459
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1454.5200538431
Atomization energy at 298.15 K (kcal/mol): -1461.5519196971
Atomization enthalpy at 298.15 K (kcal/mol): -1469.2558476901
Atomization free energy at 298.15 K (kcal/mol): -1359.0251067141