Molecule SMILES: C(C1CN1)C1=COC=N1
Rotational constants A, B, C (GHz): 4.8479, 0.96079, 0.8647
Dipole moment mu (Debye): 2.2548
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1319.6569
Zero-point vibrational energy (Hartree): 0.138186
Internal energy at 0 K (Hartree): -418.007745
Internal energy at 298.15 K (Hartree): -418.000023
Enthalpy at 298.15 K (Hartree): -417.999079
Free energy at 298.15 K (Hartree): -418.041246
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1689.648303652
Atomization energy at 298.15 K (kcal/mol): -1699.9118408561
Atomization enthalpy at 298.15 K (kcal/mol): -1709.394756864
Atomization free energy at 298.15 K (kcal/mol): -1574.170332418