Molecule SMILES: OCC1=CC(=N)N=NO1
Rotational constants A, B, C (GHz): 3.73628, 1.13046, 0.90346
Dipole moment mu (Debye): 1.2383
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1213.3777
Zero-point vibrational energy (Hartree): 0.098971
Internal energy at 0 K (Hartree): -469.949443
Internal energy at 298.15 K (Hartree): -469.940971
Enthalpy at 298.15 K (Hartree): -469.940027
Free energy at 298.15 K (Hartree): -469.983412
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1368.125869741
Atomization energy at 298.15 K (kcal/mol): -1375.251861945
Atomization enthalpy at 298.15 K (kcal/mol): -1382.955789938
Atomization free energy at 298.15 K (kcal/mol): -1272.433884786