Molecule SMILES: c1(nc(no1)O)C(=N)N
Rotational constants A, B, C (GHz): 4.33055, 1.14322, 0.90534
Dipole moment mu (Debye): 5.7091
Isotropic polarizability alpha (Bohr^3): 63.42
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1179.3504
Zero-point vibrational energy (Hartree): 0.090246
Internal energy at 0 K (Hartree): -486.070389
Internal energy at 298.15 K (Hartree): -486.062631
Enthalpy at 298.15 K (Hartree): -486.061687
Free energy at 298.15 K (Hartree): -486.102986
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1295.416401911
Atomization energy at 298.15 K (kcal/mol): -1302.101255288
Atomization enthalpy at 298.15 K (kcal/mol): -1309.212187276
Atomization free energy at 298.15 K (kcal/mol): -1205.240848575