Molecule SMILES: CC1(OCC1N)C#N
Rotational constants A, B, C (GHz): 2.96238, 1.68697, 1.57231
Dipole moment mu (Debye): 5.2453
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 905.0168
Zero-point vibrational energy (Hartree): 0.129843
Internal energy at 0 K (Hartree): -379.908068
Internal energy at 298.15 K (Hartree): -379.899643
Enthalpy at 298.15 K (Hartree): -379.898699
Free energy at 298.15 K (Hartree): -379.940973
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1530.9481400071
Atomization energy at 298.15 K (kcal/mol): -1539.881358131
Atomization enthalpy at 298.15 K (kcal/mol): -1548.771905643
Atomization free energy at 298.15 K (kcal/mol): -1424.223291814