Molecule SMILES: NC1=COC(O)=CC1=N
Rotational constants A, B, C (GHz): 3.32485, 1.36526, 0.96881
Dipole moment mu (Debye): 3.0485
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1134.1372
Zero-point vibrational energy (Hartree): 0.11425
Internal energy at 0 K (Hartree): -453.976855
Internal energy at 298.15 K (Hartree): -453.969081
Enthalpy at 298.15 K (Hartree): -453.968137
Free energy at 298.15 K (Hartree): -454.008752
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1533.931317793
Atomization energy at 298.15 K (kcal/mol): -1542.384491532
Atomization enthalpy at 298.15 K (kcal/mol): -1550.68141553
Atomization free energy at 298.15 K (kcal/mol): -1430.561760223