Molecule SMILES: C#CC12CC3OC1C3N2
Rotational constants A, B, C (GHz): 3.58859, 1.47973, 1.38157
Dipole moment mu (Debye): 1.6445
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 960.5811
Zero-point vibrational energy (Hartree): 0.125405
Internal energy at 0 K (Hartree): -400.654533
Internal energy at 298.15 K (Hartree): -400.647838
Enthalpy at 298.15 K (Hartree): -400.646894
Free energy at 298.15 K (Hartree): -400.685413
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1616.9513860021
Atomization energy at 298.15 K (kcal/mol): -1626.971449714
Atomization enthalpy at 298.15 K (kcal/mol): -1635.861369717
Atomization free energy at 298.15 K (kcal/mol): -1506.822301484