Molecule SMILES: CC(C)C(OC=N)C#N
Rotational constants A, B, C (GHz): 2.13744, 1.1876, 0.79935
Dipole moment mu (Debye): 3.5756
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1434.4938
Zero-point vibrational energy (Hartree): 0.156693
Internal energy at 0 K (Hartree): -419.220412
Internal energy at 298.15 K (Hartree): -419.20998
Enthalpy at 298.15 K (Hartree): -419.209036
Free energy at 298.15 K (Hartree): -419.256813
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -1822.7561402411
Atomization energy at 298.15 K (kcal/mol): -1833.096233543
Atomization enthalpy at 298.15 K (kcal/mol): -1843.7651415611
Atomization free energy at 298.15 K (kcal/mol): -1695.7269833351