Molecule SMILES: OCC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 4.81391, 1.05224, 0.89098
Dipole moment mu (Debye): 1.5382
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1464
Electronic spatial extent r2 (Bohr^2): 1242.7188
Zero-point vibrational energy (Hartree): 0.114544
Internal energy at 0 K (Hartree): -450.12155
Internal energy at 298.15 K (Hartree): -450.113686
Enthalpy at 298.15 K (Hartree): -450.112742
Free energy at 298.15 K (Hartree): -450.154511
Heat capacity at 298.15 K (cal/mol K): 29.067
Atomization energy at 0 K (kcal/mol): -1463.853622709
Atomization energy at 298.15 K (kcal/mol): -1472.249693129
Atomization enthalpy at 298.15 K (kcal/mol): -1480.546617127
Atomization free energy at 298.15 K (kcal/mol): -1360.791544549