Molecule SMILES: COC1C(CO)C1C#N
Rotational constants A, B, C (GHz): 2.22061, 1.31691, 1.03177
Dipole moment mu (Debye): 4.2013
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1222.9738
Zero-point vibrational energy (Hartree): 0.14624
Internal energy at 0 K (Hartree): -439.065145
Internal energy at 298.15 K (Hartree): -439.055441
Enthalpy at 298.15 K (Hartree): -439.054497
Free energy at 298.15 K (Hartree): -439.100239
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -1737.595638833
Atomization energy at 298.15 K (kcal/mol): -1747.504005943
Atomization enthalpy at 298.15 K (kcal/mol): -1757.579917956
Atomization free energy at 298.15 K (kcal/mol): -1616.4838917971