Molecule SMILES: OC1(C#N)C2NC=NC12
Rotational constants A, B, C (GHz): 4.05433, 1.28156, 1.25732
Dipole moment mu (Debye): 4.6562
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 993.0345
Zero-point vibrational energy (Hartree): 0.101845
Internal energy at 0 K (Hartree): -432.861498
Internal energy at 298.15 K (Hartree): -432.85386
Enthalpy at 298.15 K (Hartree): -432.852916
Free energy at 298.15 K (Hartree): -432.893495
Heat capacity at 298.15 K (cal/mol K): 28.568
Atomization energy at 0 K (kcal/mol): -1449.615443499
Atomization energy at 298.15 K (kcal/mol): -1457.265405718
Atomization enthalpy at 298.15 K (kcal/mol): -1464.969333711
Atomization free energy at 298.15 K (kcal/mol): -1352.942034468