Molecule SMILES: CC1CC(O)CC1C#N
Rotational constants A, B, C (GHz): 1.94187, 1.65927, 1.22447
Dipole moment mu (Debye): 4.6715
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1129.5443
Zero-point vibrational energy (Hartree): 0.17161
Internal energy at 0 K (Hartree): -403.181467
Internal energy at 298.15 K (Hartree): -403.172332
Enthalpy at 298.15 K (Hartree): -403.171388
Free energy at 298.15 K (Hartree): -403.215886
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1946.9219735801
Atomization energy at 298.15 K (kcal/mol): -1958.965126308
Atomization enthalpy at 298.15 K (kcal/mol): -1970.227030331
Atomization free energy at 298.15 K (kcal/mol): -1812.271719869