Molecule SMILES: CC1C2OC(C)(C#N)C12
Rotational constants A, B, C (GHz): 2.33165, 1.75436, 1.21539
Dipole moment mu (Debye): 4.2911
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1065.5311
Zero-point vibrational energy (Hartree): 0.14606
Internal energy at 0 K (Hartree): -401.922481
Internal energy at 298.15 K (Hartree): -401.913758
Enthalpy at 298.15 K (Hartree): -401.912814
Free energy at 298.15 K (Hartree): -401.955462
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1784.7485476201
Atomization energy at 298.15 K (kcal/mol): -1795.273128568
Atomization enthalpy at 298.15 K (kcal/mol): -1805.349040581
Atomization free energy at 298.15 K (kcal/mol): -1662.566897739