Molecule SMILES: CC1(C)OC1CC#N
Rotational constants A, B, C (GHz): 5.08315, 1.08192, 0.99992
Dipole moment mu (Debye): 5.2183
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1188.5693
Zero-point vibrational energy (Hartree): 0.13968
Internal energy at 0 K (Hartree): -363.869283
Internal energy at 298.15 K (Hartree): -363.860349
Enthalpy at 298.15 K (Hartree): -363.859404
Free energy at 298.15 K (Hartree): -363.903273
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1655.214374786
Atomization energy at 298.15 K (kcal/mol): -1664.717371082
Atomization enthalpy at 298.15 K (kcal/mol): -1674.20028709
Atomization free energy at 298.15 K (kcal/mol): -1542.792999891