Molecule SMILES: C(C1CO1)N1C=CN=N1
Rotational constants A, B, C (GHz): 5.31557, 0.97773, 0.86955
Dipole moment mu (Debye): 4.3511
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1284.3851
Zero-point vibrational energy (Hartree): 0.125771
Internal energy at 0 K (Hartree): -434.035936
Internal energy at 298.15 K (Hartree): -434.028334
Enthalpy at 298.15 K (Hartree): -434.02739
Free energy at 298.15 K (Hartree): -434.06939
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1558.734238527
Atomization energy at 298.15 K (kcal/mol): -1568.183896558
Atomization enthalpy at 298.15 K (kcal/mol): -1577.073816561
Atomization free energy at 298.15 K (kcal/mol): -1449.604148337