Molecule SMILES: CC1(CC11COC1)C#N
Rotational constants A, B, C (GHz): 2.6202, 1.33457, 1.09719
Dipole moment mu (Debye): 3.9672
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1153.6003
Zero-point vibrational energy (Hartree): 0.146846
Internal energy at 0 K (Hartree): -401.927745
Internal energy at 298.15 K (Hartree): -401.91894
Enthalpy at 298.15 K (Hartree): -401.917996
Free energy at 298.15 K (Hartree): -401.961357
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1788.0517549961
Atomization energy at 298.15 K (kcal/mol): -1798.5248802061
Atomization enthalpy at 298.15 K (kcal/mol): -1808.600792219
Atomization free energy at 298.15 K (kcal/mol): -1666.2660632941