Molecule SMILES: COC1CC1(C)OC=N
Rotational constants A, B, C (GHz): 3.6224, 0.85306, 0.84594
Dipole moment mu (Debye): 2.4283
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1474.8587
Zero-point vibrational energy (Hartree): 0.167831
Internal energy at 0 K (Hartree): -440.254404
Internal energy at 298.15 K (Hartree): -440.244255
Enthalpy at 298.15 K (Hartree): -440.243311
Free energy at 298.15 K (Hartree): -440.289739
Heat capacity at 298.15 K (cal/mol K): 36.316
Atomization energy at 0 K (kcal/mol): -1856.0147447501
Atomization energy at 298.15 K (kcal/mol): -1867.420975843
Atomization enthalpy at 298.15 K (kcal/mol): -1878.682879866
Atomization free energy at 298.15 K (kcal/mol): -1721.683265611