Molecule SMILES: CCC(C#N)C(=N)OC
Rotational constants A, B, C (GHz): 2.58484, 1.06882, 0.83197
Dipole moment mu (Debye): 4.14
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1437.9511
Zero-point vibrational energy (Hartree): 0.157572
Internal energy at 0 K (Hartree): -419.229427
Internal energy at 298.15 K (Hartree): -419.219108
Enthalpy at 298.15 K (Hartree): -419.218164
Free energy at 298.15 K (Hartree): -419.265774
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1828.413133876
Atomization energy at 298.15 K (kcal/mol): -1838.8241356951
Atomization enthalpy at 298.15 K (kcal/mol): -1849.4930437131
Atomization free energy at 298.15 K (kcal/mol): -1701.3500914841