Molecule SMILES: COC1=NC(=N)OC=N1
Rotational constants A, B, C (GHz): 3.15194, 1.4343, 0.99189
Dipole moment mu (Debye): 1.7661
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1117.2899
Zero-point vibrational energy (Hartree): 0.102026
Internal energy at 0 K (Hartree): -470.040179
Internal energy at 298.15 K (Hartree): -470.032543
Enthalpy at 298.15 K (Hartree): -470.031598
Free energy at 298.15 K (Hartree): -470.072797
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1425.063526365
Atomization energy at 298.15 K (kcal/mol): -1432.714116093
Atomization enthalpy at 298.15 K (kcal/mol): -1440.417416577
Atomization free energy at 298.15 K (kcal/mol): -1328.523776751