Molecule SMILES: OC1COC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.51259, 1.01416, 0.8836
Dipole moment mu (Debye): 4.4015
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1258.358
Zero-point vibrational energy (Hartree): 0.12438
Internal energy at 0 K (Hartree): -437.884816
Internal energy at 298.15 K (Hartree): -437.876537
Enthalpy at 298.15 K (Hartree): -437.875593
Free energy at 298.15 K (Hartree): -437.91802
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1624.7801882861
Atomization energy at 298.15 K (kcal/mol): -1633.805650233
Atomization enthalpy at 298.15 K (kcal/mol): -1642.695570236
Atomization free energy at 298.15 K (kcal/mol): -1515.853411012