Molecule SMILES: NC1=NC2CC=CC2O1
Rotational constants A, B, C (GHz): 3.57024, 1.44761, 1.22316
Dipole moment mu (Debye): 1.1544
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1033.991
Zero-point vibrational energy (Hartree): 0.139432
Internal energy at 0 K (Hartree): -418.048906
Internal energy at 298.15 K (Hartree): -418.041745
Enthalpy at 298.15 K (Hartree): -418.040801
Free energy at 298.15 K (Hartree): -418.080519
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1715.477201601
Atomization energy at 298.15 K (kcal/mol): -1726.092771354
Atomization enthalpy at 298.15 K (kcal/mol): -1735.575687362
Atomization free energy at 298.15 K (kcal/mol): -1598.814493375