Molecule SMILES: CC1OC2C(C#N)C12C
Rotational constants A, B, C (GHz): 2.1599, 1.55203, 1.30626
Dipole moment mu (Debye): 4.9922
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1085.6361
Zero-point vibrational energy (Hartree): 0.146361
Internal energy at 0 K (Hartree): -401.92856
Internal energy at 298.15 K (Hartree): -401.919733
Enthalpy at 298.15 K (Hartree): -401.918789
Free energy at 298.15 K (Hartree): -401.961747
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -1788.5631748311
Atomization energy at 298.15 K (kcal/mol): -1799.022494843
Atomization enthalpy at 298.15 K (kcal/mol): -1809.098406856
Atomization free energy at 298.15 K (kcal/mol): -1666.510791804