Molecule SMILES: OC(C#N)C1OCC=C1
Rotational constants A, B, C (GHz): 3.64257, 1.11142, 1.04474
Dipole moment mu (Debye): 5.2845
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1167.4047
Zero-point vibrational energy (Hartree): 0.124205
Internal energy at 0 K (Hartree): -437.889396
Internal energy at 298.15 K (Hartree): -437.881091
Enthalpy at 298.15 K (Hartree): -437.880147
Free energy at 298.15 K (Hartree): -437.922959
Heat capacity at 298.15 K (cal/mol K): 30.153
Atomization energy at 0 K (kcal/mol): -1627.654179506
Atomization energy at 298.15 K (kcal/mol): -1636.6633262191
Atomization enthalpy at 298.15 K (kcal/mol): -1645.5532462221
Atomization free energy at 298.15 K (kcal/mol): -1518.952677963