Molecule SMILES: NC1C2OC=NC12C#N
Rotational constants A, B, C (GHz): 2.90129, 1.52772, 1.27596
Dipole moment mu (Debye): 4.3822
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 978.9324
Zero-point vibrational energy (Hartree): 0.102319
Internal energy at 0 K (Hartree): -432.857974
Internal energy at 298.15 K (Hartree): -432.85046
Enthalpy at 298.15 K (Hartree): -432.849516
Free energy at 298.15 K (Hartree): -432.889924
Heat capacity at 298.15 K (cal/mol K): 28.165
Atomization energy at 0 K (kcal/mol): -1447.404101783
Atomization energy at 298.15 K (kcal/mol): -1455.131875118
Atomization enthalpy at 298.15 K (kcal/mol): -1462.835803111
Atomization free energy at 298.15 K (kcal/mol): -1350.701199829