Molecule SMILES: CC(C#C)C1=COC=N1
Rotational constants A, B, C (GHz): 3.32352, 1.20294, 0.93495
Dipole moment mu (Debye): 0.8479
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1215.9558
Zero-point vibrational energy (Hartree): 0.123927
Internal energy at 0 K (Hartree): -400.747642
Internal energy at 298.15 K (Hartree): -400.739299
Enthalpy at 298.15 K (Hartree): -400.738355
Free energy at 298.15 K (Hartree): -400.781103
Heat capacity at 298.15 K (cal/mol K): 30.709
Atomization energy at 0 K (kcal/mol): -1675.3781214831
Atomization energy at 298.15 K (kcal/mol): -1684.3640503631
Atomization enthalpy at 298.15 K (kcal/mol): -1693.253970366
Atomization free energy at 298.15 K (kcal/mol): -1566.868637694