Molecule SMILES: CNc1coc(=NC)o1
Rotational constants A, B, C (GHz): 4.67892, 0.96573, 0.82323
Dipole moment mu (Debye): 4.0674
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1401.3449
Zero-point vibrational energy (Hartree): 0.134994
Internal energy at 0 K (Hartree): -455.145365
Internal energy at 298.15 K (Hartree): -455.136015
Enthalpy at 298.15 K (Hartree): -455.13507
Free energy at 298.15 K (Hartree): -455.180689
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1639.3302394691
Atomization energy at 298.15 K (kcal/mol): -1648.571564512
Atomization enthalpy at 298.15 K (kcal/mol): -1658.053853011
Atomization free energy at 298.15 K (kcal/mol): -1524.74019347