Molecule SMILES: COC(=N)N1N=CC=N1
Rotational constants A, B, C (GHz): 4.6185, 1.16711, 0.93717
Dipole moment mu (Debye): 1.2096
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1195.2316
Zero-point vibrational energy (Hartree): 0.114382
Internal energy at 0 K (Hartree): -450.129053
Internal energy at 298.15 K (Hartree): -450.121207
Enthalpy at 298.15 K (Hartree): -450.120262
Free energy at 298.15 K (Hartree): -450.162193
Heat capacity at 298.15 K (cal/mol K): 27.789
Atomization energy at 0 K (kcal/mol): -1468.561822736
Atomization energy at 298.15 K (kcal/mol): -1476.9691883181
Atomization enthalpy at 298.15 K (kcal/mol): -1485.2654848071
Atomization free energy at 298.15 K (kcal/mol): -1365.6120686871