Molecule SMILES: C1CC(O1)C1=COC=N1
Rotational constants A, B, C (GHz): 4.75202, 1.08127, 0.96258
Dipole moment mu (Debye): 1.2635
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1200.4333
Zero-point vibrational energy (Hartree): 0.126215
Internal energy at 0 K (Hartree): -437.891536
Internal energy at 298.15 K (Hartree): -437.884162
Enthalpy at 298.15 K (Hartree): -437.883218
Free energy at 298.15 K (Hartree): -437.924644
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1628.997048766
Atomization energy at 298.15 K (kcal/mol): -1638.590406358
Atomization enthalpy at 298.15 K (kcal/mol): -1647.480326361
Atomization free energy at 298.15 K (kcal/mol): -1520.010030628