Molecule SMILES: C(C1CO1)N1N=CN=N1
Rotational constants A, B, C (GHz): 5.13649, 0.96234, 0.92751
Dipole moment mu (Debye): 4.0791
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1251.1553
Zero-point vibrational energy (Hartree): 0.114186
Internal energy at 0 K (Hartree): -450.079623
Internal energy at 298.15 K (Hartree): -450.072162
Enthalpy at 298.15 K (Hartree): -450.071218
Free energy at 298.15 K (Hartree): -450.113183
Heat capacity at 298.15 K (cal/mol K): 26.154
Atomization energy at 0 K (kcal/mol): -1437.544052866
Atomization energy at 298.15 K (kcal/mol): -1446.193009413
Atomization enthalpy at 298.15 K (kcal/mol): -1454.489933411
Atomization free energy at 298.15 K (kcal/mol): -1334.857852597