Molecule SMILES: OC(C#C)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.32456, 1.20099, 0.91044
Dipole moment mu (Debye): 1.5555
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1205.2517
Zero-point vibrational energy (Hartree): 0.113171
Internal energy at 0 K (Hartree): -416.779618
Internal energy at 298.15 K (Hartree): -416.771342
Enthalpy at 298.15 K (Hartree): -416.770398
Free energy at 298.15 K (Hartree): -416.813252
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1546.8391779231
Atomization energy at 298.15 K (kcal/mol): -1554.977969653
Atomization enthalpy at 298.15 K (kcal/mol): -1563.274893651
Atomization free energy at 298.15 K (kcal/mol): -1444.815627158