Molecule SMILES: NC1=COC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.27319, 1.43455, 0.99873
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1111.034
Zero-point vibrational energy (Hartree): 0.11523
Internal energy at 0 K (Hartree): -450.159802
Internal energy at 298.15 K (Hartree): -450.151987
Enthalpy at 298.15 K (Hartree): -450.151043
Free energy at 298.15 K (Hartree): -450.19208
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1487.857096977
Atomization energy at 298.15 K (kcal/mol): -1496.283915338
Atomization enthalpy at 298.15 K (kcal/mol): -1504.580839336
Atomization free energy at 298.15 K (kcal/mol): -1384.36643017