Molecule SMILES: CCC1C(C)COC1=N
Rotational constants A, B, C (GHz): 1.9829, 1.5862, 1.0014
Dipole moment mu (Debye): 3.0667
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1271.0101
Zero-point vibrational energy (Hartree): 0.194998
Internal energy at 0 K (Hartree): -404.382605
Internal energy at 298.15 K (Hartree): -404.373162
Enthalpy at 298.15 K (Hartree): -404.372218
Free energy at 298.15 K (Hartree): -404.416802
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -2072.7952589081
Atomization energy at 298.15 K (kcal/mol): -2086.4222443521
Atomization enthalpy at 298.15 K (kcal/mol): -2098.870140385
Atomization free energy at 298.15 K (kcal/mol): -1924.6347364271