Molecule SMILES: COC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 5.02834, 1.10546, 0.91143
Dipole moment mu (Debye): 1.2506
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1365
Electronic spatial extent r2 (Bohr^2): 1221.621
Zero-point vibrational energy (Hartree): 0.114209
Internal energy at 0 K (Hartree): -450.12251
Internal energy at 298.15 K (Hartree): -450.114648
Enthalpy at 298.15 K (Hartree): -450.113704
Free energy at 298.15 K (Hartree): -450.155188
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1464.456031349
Atomization energy at 298.15 K (kcal/mol): -1472.853356787
Atomization enthalpy at 298.15 K (kcal/mol): -1481.150280785
Atomization free energy at 298.15 K (kcal/mol): -1361.216368142