Molecule SMILES: NC1=NC2(CC2O1)C#N
Rotational constants A, B, C (GHz): 3.80991, 1.2736, 1.08189
Dipole moment mu (Debye): 5.2452
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1074.0215
Zero-point vibrational energy (Hartree): 0.102307
Internal energy at 0 K (Hartree): -432.882299
Internal energy at 298.15 K (Hartree): -432.874923
Enthalpy at 298.15 K (Hartree): -432.873979
Free energy at 298.15 K (Hartree): -432.914007
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1462.668258208
Atomization energy at 298.15 K (kcal/mol): -1470.4826277851
Atomization enthalpy at 298.15 K (kcal/mol): -1478.186555778
Atomization free energy at 298.15 K (kcal/mol): -1365.813499076