Molecule SMILES: CC1(COC11CC1)C#N
Rotational constants A, B, C (GHz): 2.25161, 1.5244, 1.33365
Dipole moment mu (Debye): 2.9903
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1069.0605
Zero-point vibrational energy (Hartree): 0.146335
Internal energy at 0 K (Hartree): -401.929521
Internal energy at 298.15 K (Hartree): -401.920758
Enthalpy at 298.15 K (Hartree): -401.919814
Free energy at 298.15 K (Hartree): -401.963006
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1789.1662109801
Atomization energy at 298.15 K (kcal/mol): -1799.665691568
Atomization enthalpy at 298.15 K (kcal/mol): -1809.741603581
Atomization free energy at 298.15 K (kcal/mol): -1667.300825635