Molecule SMILES: CN1N=NC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.92355, 0.98709, 0.90058
Dipole moment mu (Debye): 3.3857
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1267.7773
Zero-point vibrational energy (Hartree): 0.113435
Internal energy at 0 K (Hartree): -450.087085
Internal energy at 298.15 K (Hartree): -450.079199
Enthalpy at 298.15 K (Hartree): -450.078255
Free energy at 298.15 K (Hartree): -450.120589
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1442.226525024
Atomization energy at 298.15 K (kcal/mol): -1450.608790246
Atomization enthalpy at 298.15 K (kcal/mol): -1458.905714244
Atomization free energy at 298.15 K (kcal/mol): -1339.505184251