Molecule SMILES: C#CC1CC2COC2=N1
Rotational constants A, B, C (GHz): 4.72809, 1.09597, 0.98431
Dipole moment mu (Debye): 3.8578
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1182.3238
Zero-point vibrational energy (Hartree): 0.124716
Internal energy at 0 K (Hartree): -400.684768
Internal energy at 298.15 K (Hartree): -400.677282
Enthalpy at 298.15 K (Hartree): -400.676338
Free energy at 298.15 K (Hartree): -400.716794
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1635.9241206171
Atomization energy at 298.15 K (kcal/mol): -1645.4478247101
Atomization enthalpy at 298.15 K (kcal/mol): -1654.337744713
Atomization free energy at 298.15 K (kcal/mol): -1526.5141614131