Molecule SMILES: CC1(CCC(O)C1)C#N
Rotational constants A, B, C (GHz): 2.88663, 1.21899, 1.11205
Dipole moment mu (Debye): 4.5254
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1180.3399
Zero-point vibrational energy (Hartree): 0.171584
Internal energy at 0 K (Hartree): -403.183618
Internal energy at 298.15 K (Hartree): -403.174587
Enthalpy at 298.15 K (Hartree): -403.173643
Free energy at 298.15 K (Hartree): -403.217387
Heat capacity at 298.15 K (cal/mol K): 34.515
Atomization energy at 0 K (kcal/mol): -1948.2717454391
Atomization energy at 298.15 K (kcal/mol): -1960.380159103
Atomization enthalpy at 298.15 K (kcal/mol): -1971.642063126
Atomization free energy at 298.15 K (kcal/mol): -1813.213610878