Molecule SMILES: N=C1OCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.47958, 1.60892, 1.43754
Dipole moment mu (Debye): 5.1074
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 965.2783
Zero-point vibrational energy (Hartree): 0.114695
Internal energy at 0 K (Hartree): -416.825644
Internal energy at 298.15 K (Hartree): -416.818338
Enthalpy at 298.15 K (Hartree): -416.817394
Free energy at 298.15 K (Hartree): -416.857734
Heat capacity at 298.15 K (cal/mol K): 27.423
Atomization energy at 0 K (kcal/mol): -1575.7209071571
Atomization energy at 298.15 K (kcal/mol): -1584.468382617
Atomization enthalpy at 298.15 K (kcal/mol): -1592.765306615
Atomization free energy at 298.15 K (kcal/mol): -1472.728482496