Molecule SMILES: C1OC1C1=NC=NC=N1
Rotational constants A, B, C (GHz): 4.81665, 1.19497, 1.02201
Dipole moment mu (Debye): 1.5917
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1106.0042
Zero-point vibrational energy (Hartree): 0.103378
Internal energy at 0 K (Hartree): -432.886976
Internal energy at 298.15 K (Hartree): -432.880094
Enthalpy at 298.15 K (Hartree): -432.87915
Free energy at 298.15 K (Hartree): -432.918971
Heat capacity at 298.15 K (cal/mol K): 24.95
Atomization energy at 0 K (kcal/mol): -1465.603117801
Atomization energy at 298.15 K (kcal/mol): -1473.727476824
Atomization enthalpy at 298.15 K (kcal/mol): -1481.431404817
Atomization free energy at 298.15 K (kcal/mol): -1368.928453752