Molecule SMILES: C1CC12COC(=N2)C#N
Rotational constants A, B, C (GHz): 4.54574, 1.0773, 0.94137
Dipole moment mu (Debye): 5.1033
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1208.2404
Zero-point vibrational energy (Hartree): 0.113311
Internal energy at 0 K (Hartree): -416.813814
Internal energy at 298.15 K (Hartree): -416.806173
Enthalpy at 298.15 K (Hartree): -416.805229
Free energy at 298.15 K (Hartree): -416.846468
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1568.297475687
Atomization energy at 298.15 K (kcal/mol): -1576.834735632
Atomization enthalpy at 298.15 K (kcal/mol): -1585.13165963
Atomization free energy at 298.15 K (kcal/mol): -1465.658966102