Molecule SMILES: NC1=NC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.31263, 1.36684, 1.10448
Dipole moment mu (Debye): 6.286
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1056.7886
Zero-point vibrational energy (Hartree): 0.102351
Internal energy at 0 K (Hartree): -432.864184
Internal energy at 298.15 K (Hartree): -432.856765
Enthalpy at 298.15 K (Hartree): -432.85582
Free energy at 298.15 K (Hartree): -432.896164
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1451.300932673
Atomization energy at 298.15 K (kcal/mol): -1459.088319363
Atomization enthalpy at 298.15 K (kcal/mol): -1466.791619847
Atomization free energy at 298.15 K (kcal/mol): -1354.616855989