Molecule SMILES: C(C1CO1)C1=NNN=N1
Rotational constants A, B, C (GHz): 5.16446, 0.91084, 0.88221
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1300.0422
Zero-point vibrational energy (Hartree): 0.114205
Internal energy at 0 K (Hartree): -450.084744
Internal energy at 298.15 K (Hartree): -450.077173
Enthalpy at 298.15 K (Hartree): -450.076229
Free energy at 298.15 K (Hartree): -450.118717
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1440.757526455
Atomization energy at 298.15 K (kcal/mol): -1449.3374570121
Atomization enthalpy at 298.15 K (kcal/mol): -1457.6343810101
Atomization free energy at 298.15 K (kcal/mol): -1338.330487403