Molecule SMILES: OC1CC2OC1C2C#N
Rotational constants A, B, C (GHz): 3.36739, 1.289, 1.13546
Dipole moment mu (Debye): 5.7835
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1077.1723
Zero-point vibrational energy (Hartree): 0.125345
Internal energy at 0 K (Hartree): -437.868037
Internal energy at 298.15 K (Hartree): -437.860513
Enthalpy at 298.15 K (Hartree): -437.859569
Free energy at 298.15 K (Hartree): -437.900055
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1614.2512147751
Atomization energy at 298.15 K (kcal/mol): -1623.7504460171
Atomization enthalpy at 298.15 K (kcal/mol): -1632.64036602
Atomization free energy at 298.15 K (kcal/mol): -1504.580211827