Molecule SMILES: CC1COC(C1)C#N
Rotational constants A, B, C (GHz): 3.91573, 1.43944, 1.27322
Dipole moment mu (Debye): 4.3531
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1002.3199
Zero-point vibrational energy (Hartree): 0.143025
Internal energy at 0 K (Hartree): -363.884956
Internal energy at 298.15 K (Hartree): -363.877071
Enthalpy at 298.15 K (Hartree): -363.876126
Free energy at 298.15 K (Hartree): -363.91771
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1665.049323343
Atomization energy at 298.15 K (kcal/mol): -1675.21057658
Atomization enthalpy at 298.15 K (kcal/mol): -1684.693492588
Atomization free energy at 298.15 K (kcal/mol): -1551.852347324