Molecule SMILES: C1OC11CN2N=CC=C12
Rotational constants A, B, C (GHz): 4.51261, 1.33383, 1.11444
Dipole moment mu (Debye): 2.4631
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1047.7272
Zero-point vibrational energy (Hartree): 0.114697
Internal energy at 0 K (Hartree): -416.759355
Internal energy at 298.15 K (Hartree): -416.752589
Enthalpy at 298.15 K (Hartree): -416.751645
Free energy at 298.15 K (Hartree): -416.790809
Heat capacity at 298.15 K (cal/mol K): 25.856
Atomization energy at 0 K (kcal/mol): -1534.1239630561
Atomization energy at 298.15 K (kcal/mol): -1543.210293376
Atomization enthalpy at 298.15 K (kcal/mol): -1551.507217374
Atomization free energy at 298.15 K (kcal/mol): -1430.732442671