Molecule SMILES: CC12NC3(C#N)C1OC23
Rotational constants A, B, C (GHz): 3.88079, 1.34898, 1.13449
Dipole moment mu (Debye): 4.5894
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1051.6263
Zero-point vibrational energy (Hartree): 0.111768
Internal energy at 0 K (Hartree): -416.705493
Internal energy at 298.15 K (Hartree): -416.697987
Enthalpy at 298.15 K (Hartree): -416.697042
Free energy at 298.15 K (Hartree): -416.737364
Heat capacity at 298.15 K (cal/mol K): 28.697
Atomization energy at 0 K (kcal/mol): -1500.325073298
Atomization energy at 298.15 K (kcal/mol): -1508.947046958
Atomization enthalpy at 298.15 K (kcal/mol): -1517.243343447
Atomization free energy at 298.15 K (kcal/mol): -1397.195224166