Molecule SMILES: CC(C#C)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.23768, 1.16371, 0.91767
Dipole moment mu (Debye): 1.9008
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1273.8122
Zero-point vibrational energy (Hartree): 0.147688
Internal energy at 0 K (Hartree): -364.816659
Internal energy at 298.15 K (Hartree): -364.807827
Enthalpy at 298.15 K (Hartree): -364.806883
Free energy at 298.15 K (Hartree): -364.850584
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1855.0201429851
Atomization energy at 298.15 K (kcal/mol): -1865.4769529611
Atomization enthalpy at 298.15 K (kcal/mol): -1875.552864974
Atomization free energy at 298.15 K (kcal/mol): -1733.6868852721