Molecule SMILES: NC1C2C(=N)OC12C#N
Rotational constants A, B, C (GHz): 2.66484, 1.45272, 1.10417
Dipole moment mu (Debye): 2.5397
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1070.6731
Zero-point vibrational energy (Hartree): 0.101109
Internal energy at 0 K (Hartree): -432.833345
Internal energy at 298.15 K (Hartree): -432.825416
Enthalpy at 298.15 K (Hartree): -432.824472
Free energy at 298.15 K (Hartree): -432.86595
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1431.949182622
Atomization energy at 298.15 K (kcal/mol): -1439.416539722
Atomization enthalpy at 298.15 K (kcal/mol): -1447.120467715
Atomization free energy at 298.15 K (kcal/mol): -1335.657299063