Molecule SMILES: CC1OC(C#N)C(C)=C1
Rotational constants A, B, C (GHz): 2.18027, 1.50305, 1.06684
Dipole moment mu (Debye): 4.3908
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1186.964
Zero-point vibrational energy (Hartree): 0.146509
Internal energy at 0 K (Hartree): -401.975459
Internal energy at 298.15 K (Hartree): -401.966365
Enthalpy at 298.15 K (Hartree): -401.965421
Free energy at 298.15 K (Hartree): -402.009662
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1817.9927194221
Atomization energy at 298.15 K (kcal/mol): -1828.284494531
Atomization enthalpy at 298.15 K (kcal/mol): -1838.360406544
Atomization free energy at 298.15 K (kcal/mol): -1696.577885539