Molecule SMILES: COC1=NOC(=N)N=C1
Rotational constants A, B, C (GHz): 5.02479, 1.10672, 0.91218
Dipole moment mu (Debye): 4.5071
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1205.4912
Zero-point vibrational energy (Hartree): 0.100402
Internal energy at 0 K (Hartree): -469.966361
Internal energy at 298.15 K (Hartree): -469.958453
Enthalpy at 298.15 K (Hartree): -469.957509
Free energy at 298.15 K (Hartree): -469.999839
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1378.7420670031
Atomization energy at 298.15 K (kcal/mol): -1386.221974283
Atomization enthalpy at 298.15 K (kcal/mol): -1393.925902276
Atomization free energy at 298.15 K (kcal/mol): -1282.741975129