Molecule SMILES: OC12COC1C2CC#N
Rotational constants A, B, C (GHz): 3.40359, 1.02873, 0.90927
Dipole moment mu (Debye): 4.5606
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1263.335
Zero-point vibrational energy (Hartree): 0.123281
Internal energy at 0 K (Hartree): -437.841794
Internal energy at 298.15 K (Hartree): -437.833413
Enthalpy at 298.15 K (Hartree): -437.832469
Free energy at 298.15 K (Hartree): -437.87536
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1597.7834960881
Atomization energy at 298.15 K (kcal/mol): -1606.7449521171
Atomization enthalpy at 298.15 K (kcal/mol): -1615.63487212
Atomization free energy at 298.15 K (kcal/mol): -1489.083877072