Molecule SMILES: CC12NC1C1OC21C#N
Rotational constants A, B, C (GHz): 2.76818, 1.66566, 1.19854
Dipole moment mu (Debye): 4.9797
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1007.7326
Zero-point vibrational energy (Hartree): 0.111188
Internal energy at 0 K (Hartree): -416.716881
Internal energy at 298.15 K (Hartree): -416.709145
Enthalpy at 298.15 K (Hartree): -416.708201
Free energy at 298.15 K (Hartree): -416.748975
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1507.47114579
Atomization energy at 298.15 K (kcal/mol): -1515.94879238
Atomization enthalpy at 298.15 K (kcal/mol): -1524.245716378
Atomization free energy at 298.15 K (kcal/mol): -1404.481231165