Molecule SMILES: Cc1c(con1)C#C
Rotational constants A, B, C (GHz): 3.58128, 1.90093, 1.25142
Dipole moment mu (Debye): 2.3818
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 902.6854
Zero-point vibrational energy (Hartree): 0.094569
Internal energy at 0 K (Hartree): -361.435317
Internal energy at 298.15 K (Hartree): -361.42804
Enthalpy at 298.15 K (Hartree): -361.427096
Free energy at 298.15 K (Hartree): -361.46691
Heat capacity at 298.15 K (cal/mol K): 26.541
Atomization energy at 0 K (kcal/mol): -1383.58204392
Atomization energy at 298.15 K (kcal/mol): -1390.570611653
Atomization enthalpy at 298.15 K (kcal/mol): -1397.68217115
Atomization free energy at 298.15 K (kcal/mol): -1296.398453496