Molecule SMILES: CC1OCCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.01835, 1.16223, 0.88563
Dipole moment mu (Debye): 3.6112
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1294.5485
Zero-point vibrational energy (Hartree): 0.148477
Internal energy at 0 K (Hartree): -401.980622
Internal energy at 298.15 K (Hartree): -401.972205
Enthalpy at 298.15 K (Hartree): -401.971261
Free energy at 298.15 K (Hartree): -402.01377
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1821.232548389
Atomization energy at 298.15 K (kcal/mol): -1831.949147091
Atomization enthalpy at 298.15 K (kcal/mol): -1842.025059104
Atomization free energy at 298.15 K (kcal/mol): -1699.1556925111