Molecule SMILES: CC(C#C)C1=CON=N1
Rotational constants A, B, C (GHz): 3.33654, 1.19856, 0.93394
Dipole moment mu (Debye): 3.2695
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1200.1324
Zero-point vibrational energy (Hartree): 0.110844
Internal energy at 0 K (Hartree): -416.752676
Internal energy at 298.15 K (Hartree): -416.744326
Enthalpy at 298.15 K (Hartree): -416.743382
Free energy at 298.15 K (Hartree): -416.786281
Heat capacity at 298.15 K (cal/mol K): 30.356
Atomization energy at 0 K (kcal/mol): -1529.9328304451
Atomization energy at 298.15 K (kcal/mol): -1538.0251865091
Atomization enthalpy at 298.15 K (kcal/mol): -1546.322110507
Atomization free energy at 298.15 K (kcal/mol): -1427.891081919