Molecule SMILES: CC1CC2=COC=C2N1
Rotational constants A, B, C (GHz): 3.74702, 1.32737, 1.12977
Dipole moment mu (Debye): 2.0838
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1105.2664
Zero-point vibrational energy (Hartree): 0.15052
Internal energy at 0 K (Hartree): -401.972335
Internal energy at 298.15 K (Hartree): -401.964942
Enthalpy at 298.15 K (Hartree): -401.963998
Free energy at 298.15 K (Hartree): -402.004071
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1816.0323813061
Atomization energy at 298.15 K (kcal/mol): -1827.3915492241
Atomization enthalpy at 298.15 K (kcal/mol): -1837.467461237
Atomization free energy at 298.15 K (kcal/mol): -1693.0694827201