Molecule SMILES: CC1COC(C)(C1)C#N
Rotational constants A, B, C (GHz): 2.58824, 1.22653, 1.11413
Dipole moment mu (Debye): 4.1615
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1226.7762
Zero-point vibrational energy (Hartree): 0.170322
Internal energy at 0 K (Hartree): -403.180379
Internal energy at 298.15 K (Hartree): -403.170999
Enthalpy at 298.15 K (Hartree): -403.170055
Free energy at 298.15 K (Hartree): -403.214596
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1946.2392437881
Atomization energy at 298.15 K (kcal/mol): -1958.128656811
Atomization enthalpy at 298.15 K (kcal/mol): -1969.390560834
Atomization free energy at 298.15 K (kcal/mol): -1811.462233259