Molecule SMILES: CC1C(O)C(C#N)N1C
Rotational constants A, B, C (GHz): 2.2492, 1.45326, 1.00847
Dipole moment mu (Debye): 4.5277
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1214.6813
Zero-point vibrational energy (Hartree): 0.157725
Internal energy at 0 K (Hartree): -419.196316
Internal energy at 298.15 K (Hartree): -419.186624
Enthalpy at 298.15 K (Hartree): -419.18568
Free energy at 298.15 K (Hartree): -419.230871
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1807.6356833771
Atomization energy at 298.15 K (kcal/mol): -1818.440133339
Atomization enthalpy at 298.15 K (kcal/mol): -1829.109041357
Atomization free energy at 298.15 K (kcal/mol): -1679.448144857