Molecule SMILES: OCC1=NC(=N)N=CN1
Rotational constants A, B, C (GHz): 2.9817, 1.37814, 0.94809
Dipole moment mu (Debye): 6.6601
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1160.3861
Zero-point vibrational energy (Hartree): 0.114656
Internal energy at 0 K (Hartree): -450.15616
Internal energy at 298.15 K (Hartree): -450.148277
Enthalpy at 298.15 K (Hartree): -450.147332
Free energy at 298.15 K (Hartree): -450.189331
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1485.571709199
Atomization energy at 298.15 K (kcal/mol): -1493.955856948
Atomization enthalpy at 298.15 K (kcal/mol): -1502.252153437
Atomization free energy at 298.15 K (kcal/mol): -1382.641407929