Molecule SMILES: CC1C(C#N)C11COC1
Rotational constants A, B, C (GHz): 2.49983, 1.29418, 1.09177
Dipole moment mu (Debye): 3.9667
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1174.1691
Zero-point vibrational energy (Hartree): 0.146996
Internal energy at 0 K (Hartree): -401.927861
Internal energy at 298.15 K (Hartree): -401.919001
Enthalpy at 298.15 K (Hartree): -401.918056
Free energy at 298.15 K (Hartree): -401.961806
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1788.12454604
Atomization energy at 298.15 K (kcal/mol): -1798.563158255
Atomization enthalpy at 298.15 K (kcal/mol): -1808.638442759
Atomization free energy at 298.15 K (kcal/mol): -1666.5478148351