Molecule SMILES: CC1OC(C=C1C)C#N
Rotational constants A, B, C (GHz): 2.97235, 1.18161, 0.94255
Dipole moment mu (Debye): 4.9311
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1270.6046
Zero-point vibrational energy (Hartree): 0.146606
Internal energy at 0 K (Hartree): -401.974887
Internal energy at 298.15 K (Hartree): -401.965829
Enthalpy at 298.15 K (Hartree): -401.964885
Free energy at 298.15 K (Hartree): -402.008927
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1817.6337842741
Atomization energy at 298.15 K (kcal/mol): -1827.948149707
Atomization enthalpy at 298.15 K (kcal/mol): -1838.02406172
Atomization free energy at 298.15 K (kcal/mol): -1696.1166664241