Molecule SMILES: OC1COC2=NNN=C12
Rotational constants A, B, C (GHz): 3.16566, 1.65949, 1.18158
Dipole moment mu (Debye): 0.3011
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 972.926
Zero-point vibrational energy (Hartree): 0.103811
Internal energy at 0 K (Hartree): -469.984078
Internal energy at 298.15 K (Hartree): -469.977049
Enthalpy at 298.15 K (Hartree): -469.976104
Free energy at 298.15 K (Hartree): -470.015783
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1389.8596439561
Atomization energy at 298.15 K (kcal/mol): -1397.891131647
Atomization enthalpy at 298.15 K (kcal/mol): -1405.5944321311
Atomization free energy at 298.15 K (kcal/mol): -1292.746978625