Molecule SMILES: COC1(C#N)C(C)C1C
Rotational constants A, B, C (GHz): 2.02622, 1.37428, 1.175
Dipole moment mu (Debye): 3.7957
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1211.6835
Zero-point vibrational energy (Hartree): 0.168408
Internal energy at 0 K (Hartree): -403.143864
Internal energy at 298.15 K (Hartree): -403.133479
Enthalpy at 298.15 K (Hartree): -403.132535
Free energy at 298.15 K (Hartree): -403.178909
Heat capacity at 298.15 K (cal/mol K): 37.002
Atomization energy at 0 K (kcal/mol): -1923.325752653
Atomization energy at 298.15 K (kcal/mol): -1934.584519131
Atomization enthalpy at 298.15 K (kcal/mol): -1945.846423154
Atomization free energy at 298.15 K (kcal/mol): -1789.068319576