Molecule SMILES: Cc1c(non1)C#C
Rotational constants A, B, C (GHz): 3.58259, 1.96413, 1.27867
Dipole moment mu (Debye): 3.8855
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 875.5364
Zero-point vibrational energy (Hartree): 0.082493
Internal energy at 0 K (Hartree): -377.456628
Internal energy at 298.15 K (Hartree): -377.449496
Enthalpy at 298.15 K (Hartree): -377.448552
Free energy at 298.15 K (Hartree): -377.488238
Heat capacity at 298.15 K (cal/mol K): 25.477
Atomization energy at 0 K (kcal/mol): -1248.350716875
Atomization energy at 298.15 K (kcal/mol): -1254.54109316
Atomization enthalpy at 298.15 K (kcal/mol): -1261.059656652
Atomization free energy at 298.15 K (kcal/mol): -1167.5551680711