Molecule SMILES: C(C1CO1)N1C=NN=N1
Rotational constants A, B, C (GHz): 5.37271, 0.98799, 0.87715
Dipole moment mu (Debye): 6.4096
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1255.7019
Zero-point vibrational energy (Hartree): 0.113766
Internal energy at 0 K (Hartree): -450.076498
Internal energy at 298.15 K (Hartree): -450.068996
Enthalpy at 298.15 K (Hartree): -450.068051
Free energy at 298.15 K (Hartree): -450.110032
Heat capacity at 298.15 K (cal/mol K): 26.402
Atomization energy at 0 K (kcal/mol): -1435.5830872411
Atomization energy at 298.15 K (kcal/mol): -1444.206315919
Atomization enthalpy at 298.15 K (kcal/mol): -1452.502612408
Atomization free energy at 298.15 K (kcal/mol): -1332.880571738