Molecule SMILES: CC1OC1(C)C#N
Rotational constants A, B, C (GHz): 4.84192, 1.94778, 1.69318
Dipole moment mu (Debye): 4.2276
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2948
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 770.2323
Zero-point vibrational energy (Hartree): 0.111369
Internal energy at 0 K (Hartree): -324.577047
Internal energy at 298.15 K (Hartree): -324.56943
Enthalpy at 298.15 K (Hartree): -324.568485
Free energy at 298.15 K (Hartree): -324.608531
Heat capacity at 298.15 K (cal/mol K): 26.743
Atomization energy at 0 K (kcal/mol): -1376.024325524
Atomization energy at 298.15 K (kcal/mol): -1383.687465432
Atomization enthalpy at 298.15 K (kcal/mol): -1391.392020934
Atomization free energy at 298.15 K (kcal/mol): -1284.528493252