Molecule SMILES: CC1OCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.17278, 1.75879, 1.42395
Dipole moment mu (Debye): 5.0344
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1011.7397
Zero-point vibrational energy (Hartree): 0.148839
Internal energy at 0 K (Hartree): -401.960894
Internal energy at 298.15 K (Hartree): -401.952882
Enthalpy at 298.15 K (Hartree): -401.951938
Free energy at 298.15 K (Hartree): -401.993332
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1808.8530508371
Atomization energy at 298.15 K (kcal/mol): -1819.823790684
Atomization enthalpy at 298.15 K (kcal/mol): -1829.899702697
Atomization free energy at 298.15 K (kcal/mol): -1686.330663569