Molecule SMILES: COC(=N)N1C=NN=C1
Rotational constants A, B, C (GHz): 4.59666, 1.11509, 0.90251
Dipole moment mu (Debye): 4.6009
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1220.8171
Zero-point vibrational energy (Hartree): 0.113877
Internal energy at 0 K (Hartree): -450.138295
Internal energy at 298.15 K (Hartree): -450.130258
Enthalpy at 298.15 K (Hartree): -450.129314
Free energy at 298.15 K (Hartree): -450.172466
Heat capacity at 298.15 K (cal/mol K): 28.251
Atomization energy at 0 K (kcal/mol): -1474.361260914
Atomization energy at 298.15 K (kcal/mol): -1482.6487722771
Atomization enthalpy at 298.15 K (kcal/mol): -1490.9456962751
Atomization free energy at 298.15 K (kcal/mol): -1372.0584686441