Molecule SMILES: CC1CC(CCO1)C#N
Rotational constants A, B, C (GHz): 2.45656, 1.32189, 1.08706
Dipole moment mu (Debye): 3.1646
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1201.58
Zero-point vibrational energy (Hartree): 0.172359
Internal energy at 0 K (Hartree): -403.184186
Internal energy at 298.15 K (Hartree): -403.175564
Enthalpy at 298.15 K (Hartree): -403.17462
Free energy at 298.15 K (Hartree): -403.217338
Heat capacity at 298.15 K (cal/mol K): 32.924
Atomization energy at 0 K (kcal/mol): -1948.6281705511
Atomization energy at 298.15 K (kcal/mol): -1960.9932353961
Atomization enthalpy at 298.15 K (kcal/mol): -1972.255139419
Atomization free energy at 298.15 K (kcal/mol): -1813.1828629371