Molecule SMILES: NC1=CC=COC1=N
Rotational constants A, B, C (GHz): 3.40894, 2.36468, 1.39762
Dipole moment mu (Debye): 2.1276
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 829.3866
Zero-point vibrational energy (Hartree): 0.109508
Internal energy at 0 K (Hartree): -378.75845
Internal energy at 298.15 K (Hartree): -378.7518
Enthalpy at 298.15 K (Hartree): -378.750856
Free energy at 298.15 K (Hartree): -378.788921
Heat capacity at 298.15 K (cal/mol K): 26.35
Atomization energy at 0 K (kcal/mol): -1437.404118359
Atomization energy at 298.15 K (kcal/mol): -1445.67405947
Atomization enthalpy at 298.15 K (kcal/mol): -1453.378614972
Atomization free energy at 298.15 K (kcal/mol): -1342.522875032