Molecule SMILES: CC(OC=N)C(C)C#N
Rotational constants A, B, C (GHz): 2.35456, 1.01403, 0.94501
Dipole moment mu (Debye): 6.2109
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1375.1851
Zero-point vibrational energy (Hartree): 0.157038
Internal energy at 0 K (Hartree): -419.226161
Internal energy at 298.15 K (Hartree): -419.215825
Enthalpy at 298.15 K (Hartree): -419.214881
Free energy at 298.15 K (Hartree): -419.26233
Heat capacity at 298.15 K (cal/mol K): 35.978
Atomization energy at 0 K (kcal/mol): -1826.363689482
Atomization energy at 298.15 K (kcal/mol): -1836.764023648
Atomization enthalpy at 298.15 K (kcal/mol): -1847.432931666
Atomization free energy at 298.15 K (kcal/mol): -1699.1889504881