Molecule SMILES: CC1(C)OCC1C#N
Rotational constants A, B, C (GHz): 3.14395, 1.69363, 1.44726
Dipole moment mu (Debye): 2.8588
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 932.5865
Zero-point vibrational energy (Hartree): 0.140836
Internal energy at 0 K (Hartree): -363.870128
Internal energy at 298.15 K (Hartree): -363.861755
Enthalpy at 298.15 K (Hartree): -363.860811
Free energy at 298.15 K (Hartree): -363.902879
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -1655.7446198911
Atomization energy at 298.15 K (kcal/mol): -1665.599648736
Atomization enthalpy at 298.15 K (kcal/mol): -1675.083192253
Atomization free energy at 298.15 K (kcal/mol): -1542.545761345