Molecule SMILES: OCC1=CNN=NC1=N
Rotational constants A, B, C (GHz): 2.75986, 1.47518, 0.96706
Dipole moment mu (Debye): 4.1965
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1134.2209
Zero-point vibrational energy (Hartree): 0.113753
Internal energy at 0 K (Hartree): -450.094596
Internal energy at 298.15 K (Hartree): -450.086483
Enthalpy at 298.15 K (Hartree): -450.085539
Free energy at 298.15 K (Hartree): -450.127672
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1446.939745123
Atomization energy at 298.15 K (kcal/mol): -1455.179565802
Atomization enthalpy at 298.15 K (kcal/mol): -1463.4764898
Atomization free energy at 298.15 K (kcal/mol): -1343.949830498