Molecule SMILES: COC1=NC(=N)C=NN1
Rotational constants A, B, C (GHz): 3.0106, 1.42703, 0.97408
Dipole moment mu (Debye): 4.3006
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1146.1926
Zero-point vibrational energy (Hartree): 0.114596
Internal energy at 0 K (Hartree): -450.138026
Internal energy at 298.15 K (Hartree): -450.130019
Enthalpy at 298.15 K (Hartree): -450.129075
Free energy at 298.15 K (Hartree): -450.171012
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1474.192460993
Atomization energy at 298.15 K (kcal/mol): -1482.498797626
Atomization enthalpy at 298.15 K (kcal/mol): -1490.795721624
Atomization free energy at 298.15 K (kcal/mol): -1371.1460705581